JUSTUS2/Software/VASP - Revision history

K Siegmund at 09:58, 23 April 2024

2024-04-23T09:58:16Z

← Older revision		Revision as of 11:58, 23 April 2024
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	[[Category:Chemistry software]]

K Siegmund at 18:01, 23 November 2022

2022-11-23T18:01:37Z

← Older revision		Revision as of 20:01, 23 November 2022
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	[[Category:Chemistry software~~]][[Category:bwUniCluster]][[Category:JUSTUS2/Software~~]]		[[Category:Chemistry software]]

K Siegmund at 15:22, 10 March 2022

2022-03-10T15:22:26Z

← Older revision		Revision as of 17:22, 10 March 2022
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	[[Category:Chemistry software]][[Category:bwUniCluster]]		[[Category:Chemistry software]][[Category:bwUniCluster]][[Category:JUSTUS2/Software]]

C Mosch: C Mosch moved page VASP to JUSTUS2/Software/VASP

2022-03-10T14:56:59Z

C Mosch moved page VASP to JUSTUS2/Software/VASP

← Older revision	Revision as of 16:56, 10 March 2022
(No difference)

H Winkhardt at 13:40, 21 December 2021

2021-12-21T13:40:57Z

← Older revision		Revision as of 15:40, 21 December 2021
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	{{Softwarepage}}		{{Softwarepage\|chem/vasp}}

	{\| width=600px class="wikitable"		{\| width=600px class="wikitable"

H Winkhardt at 09:27, 16 December 2021

2021-12-16T09:27:28Z

@@ Line 1: / Line 1: @@
 {| width=600px class="wikitable"
 |-
@@ Line 5: / Line 7: @@
 | module load
 | chem/vasp
 |-
 | License
@@ Line 70: / Line 69: @@
 <br>
 = Usage =
 == Parallel computing and disk usage ==
@@ Line 155: / Line 92: @@
 <pre>
 $ module help chem/vasp
 </pre>
 <br>

R Rutka: /* Versions and availability */

2015-12-03T13:18:36Z

Versions and availability

← Older revision		Revision as of 15:18, 3 December 2015
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	\|url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/vasp		\|url=https://cis-hpc.uni-konstanz.de/prod.cis/bwUniCluster/chem/vasp
	\|width=99%		\|width=99%
	\|height=~~200~~		\|height=180
	\|border=1		\|border=0
	}}		}}
	<big><p style="color: red;">Open the above links by using the right mouse button and select "open in a new window" or "open in a new tab".</p></big>
	<br>
	On the command line interface (CLI) of a particular bwHPC cluster		On the command line interface (CLI) of a particular bwHPC cluster
	a list of available VASP versions can be inquired as followed		a list of available VASP versions can be inquired as followed

R Rutka at 10:53, 1 December 2015

2015-12-01T10:53:22Z

← Older revision		Revision as of 12:53, 1 December 2015
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	{\| class="wikitable"		{\| width=600px class="wikitable"
	\|-		\|-
	! Description !! Content		! Description !! Content

R Rutka at 09:19, 1 December 2015

2015-12-01T09:19:57Z

← Older revision		Revision as of 11:19, 1 December 2015
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			{\| class="wikitable"
	<!--{\| align="right" {{Table\|width=40%}} -->
	{\|{{Softwarebox}}
	\|-		\|-
			! Description !! Content
	! colspan="2" style="text-align:center" \| Name
	\|-		\|-
	\| module load		\| module load
	\| chem/vasp		\| chem/vasp
		⚫	\|-
			\| Availability
			\| [[bwUniCluster]] \| [[BwForCluster_Chemistry]]
	\|-		\|-
	\| License		\| License
	\| ~~commercial~~ VASP license; ~~see~~ text		\| Commercial VASP license. [[#License and Citing\|See text]].
	\|-		\|-
	\| Citing		\| Citing
	\| ~~see~~ VASP license and documentation		\| [[#License and Citing\|See VASP license and documentation]]
	\|-		\|-
	\| Links		\| Links
	\| [https://www.vasp.at/ Homepage]; [https://www.vasp.at/index.php/documentation Documentation]		\| [https://www.vasp.at/ Homepage] \| [https://www.vasp.at/index.php/documentation Documentation]
⚫	\|
	\|-		\|-
	\| Graphical Interface		\| Graphical Interface
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	\|}		\|}

	== Description ==		= Description =

	The Vienna Ab initio Simulation Package ('''VASP''') is an atomic scale materials modelling		The Vienna Ab initio Simulation Package ('''VASP''') is an atomic scale materials modelling
	program for e.g. electronic structure calculations and quantum-mechanical molecular dynamics.		program for e.g. electronic structure calculations and quantum-mechanical molecular dynamics.
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	<br>		<br>

	== License and ~~citing~~ ==		= License and Citing =

	VASP is available only for groups with a valid group license. Furthermore every		VASP is available only for groups with a valid group license. Furthermore every
	scientist has to be registered with his group VASP license		scientist has to be registered with his group VASP license
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	<br>		<br>

	== Versions and availability ==		= Versions and availability =

	A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the		A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the
	<br>		<br>
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	<br>		<br>

	== Usage ==		= Usage =
		⚫	== Loading the module ==

⚫	=== Loading the module ===

	You can load the default version of ''VASP'' with the command		You can load the default version of ''VASP'' with the command
	<pre>		<pre>
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	<br>		<br>

	=== Program binaries and input files ===		== Program binaries and input files ==

	After setting up the primary input files ''INCAR'', ''POSCAR'',		After setting up the primary input files ''INCAR'', ''POSCAR'',
	''KPOINTS'' and ''POTCAR'' in the job's directory, one can call		''KPOINTS'' and ''POTCAR'' in the job's directory, one can call
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	<br>		<br>

	=== Parallel computing and disk usage ===		== Parallel computing and disk usage ==

	Depending on the resources requested from the queueing system,		Depending on the resources requested from the queueing system,
	the ''vasp'' script automatically detects whether to run the		the ''vasp'' script automatically detects whether to run the
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	<br>		<br>

	=== Queueing system example ===		= Queueing system example =
		⚫	See queuing system example input file as referenced in

⚫	See ~~qeueuing~~ system example input file as referenced in
	<pre>		<pre>
	$ module help chem/vasp		$ module help chem/vasp
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	<br>		<br>

	=== Interactive parallel example ===		== Interactive parallel example ==

	The example shows, how to load the vasp module,		The example shows, how to load the vasp module,
	extract some example input files and run vasp on an		extract some example input files and run vasp on an
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	<br>		<br>

	== Version-specific information ==		= Version-specific information =

	For specific information about version X, see the output of command		For specific information about version X, see the output of command
	<pre>		<pre>

R Rutka: /* Versions and availability */

2015-11-26T08:55:43Z

Versions and availability

@@ Line 73: / Line 73: @@
 == Versions and availability ==
-A list of versions available on the bwUniCluster and bwForClusters can be obtained
+A list of versions currently available on all bwHPC-C5-Clusters can be obtained from the
 On the command line interface (CLI) of a particular bwHPC cluster
 a list of available VASP versions can be inquired as followed