Difference between revisions of "Wannier90"

Revision as of 21:34, 4 March 2014

Description

Wannier90 computes Maximally-Localised Wannier Functions (MLWF) following the method of Marzari and Vanderbilt (MV). For entangled energy bands, the method of Souza, Marzari and Vanderbilt (SMV) is used.

Required Modules

modules documentation

Parallel

intel/2013
openmpi
Template:Lowercasewannier90

System Variables

HPC_{{#uppercase:wannier90}}_DIR - installation directory
HPC_{{#uppercase:wannier90}}_BIN - executable program directory
HPC_{{#uppercase:wannier90}}_LIB - library directory

@@ Line 23: / Line 23: @@
 ==Required Modules==
 [[Modules|modules documentation]]
-===Serial===
+===Parallel===
-*{{#var:app}}
+* intel/2013
+* openmpi
+* {{lowercase{{#var:app}}}}
 ==System Variables==
 * HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
+* HPC_{{#uppercase:{{#var:app}}}}_BIN - executable program directory
+* HPC_{{#uppercase:{{#var:app}}}}_LIB - library directory
 {{#if: {{#var: exe}}|==How To Run==
 WRITE INSTRUCTIONS ON RUNNING THE ACTUAL BINARY|}}
@@ Line 40: / Line 45: @@
 *'''Q:''' **'''A:'''|}}
 {{#if: {{#var: citation}}|==Citation==
-The authors request that all published work which utilizes VMD include the primary VMD citation at a minimum: <br/>
-Humphrey, W., Dalke, A. and Schulten, K., "VMD - Visual Molecular Dynamics", J. Molec. Graphics, 1996, vol. 14, pp. 33-38.
-For more information, visit the official [http://www.ks.uiuc.edu/Research/vmd/allversions/cite.html How to Cite VMD webpage].
 |}}