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Difference between revisions of "SW:VASP"

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The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
 
The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
  
Instructions for Grace:
+
VASP is installed on Grace and should be accessed through the [[Grace:QuickStart#Finding_Software| hierarchical module]] system:
  
VASP is installed on Grace and should be accessed through the [[Grace:QuickStart#Finding_Software| module]] system:
+
To list the versions of VASP installed on Grace use the command:
 
 
To find the versions of VASP installed on Grace use the command:
 
  
 
  mla vasp
 
  mla vasp
  
To find the module dependencies that need to loaded use the command:
+
To list the required module dependencies use the command:
  
 
  ml spider ''vaspversion''
 
  ml spider ''vaspversion''
  
To setup your environment to run vasp use the command:
+
Finally, load the required dependencies and the desired VASP version to setup your environment to run vasp:
 
   
 
   
 
  ml ''dependencies'' ''vaspversion''
 
  ml ''dependencies'' ''vaspversion''
  
 
[[Category:Software]]
 
[[Category:Software]]

Revision as of 18:01, 1 May 2021

VASP

VASP is restricted software.

Usage of this software is restricted only to those determined eligible by the license holder. If you believe you are eligible to use VASP on our clusters, please email the HPRC Help Desk with the request and justification.

VASP homepage

The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

VASP is installed on Grace and should be accessed through the hierarchical module system:

To list the versions of VASP installed on Grace use the command:

mla vasp

To list the required module dependencies use the command:

ml spider vaspversion

Finally, load the required dependencies and the desired VASP version to setup your environment to run vasp:

ml dependencies vaspversion