Difference between revisions of "Wannier90"

Latest revision as of 21:31, 6 December 2019

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.

Versions

       wannier90/1.2
       wannier90/2.0.0
       wannier90/2.1.0

Required Modules

modules documentation

Parallel

intel/2013 or intel/2017
openmpi: available versions

     intel/2013.sp1.3.174 openmpi/1.6.5
     intel/2017.1.132  openmpi/1.10.2
     intel/2017.1.132  openmpi/2.0.1

wannier90

System Variables

HPC_WANNIER90_DIR - installation directory
HPC_WANNIER90_BIN - executable program directory
HPC_WANNIER90_LIB - library directory

@@ Line 1: / Line 1: @@
 __NOTOC__
 __NOEDITSECTION__
-[[Category:Software]][[Category:Computational Physics]]
+[[Category:Software]][[Category:Physics]]
 {|<!--Main settings - REQUIRED-->
 |{{#vardefine:app|wannier90}}
@@ Line 19: / Line 19: @@
 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.
+==Versions==
+----
+        wannier90/1.2
+        wannier90/2.0.0
+        wannier90/2.1.0
 <!--Modules-->
 ==Required Modules==
 [[Modules|modules documentation]]
-===Serial===
+===Parallel===
-*{{#var:app}}
+* intel/2013 or intel/2017
+* openmpi: available versions
+----
+      intel/2013.sp1.3.174 openmpi/1.6.5
+      intel/2017.1.132  openmpi/1.10.2
+      intel/2017.1.132  openmpi/2.0.1
+* {{lc:{{#var:app}}}}
 ==System Variables==
-* HPC_{{#uppercase:{{#var:app}}}}_DIR - installation directory
+* HPC_{{uc:{{#var:app}}}}_DIR - installation directory
+* HPC_{{uc:{{#var:app}}}}_BIN - executable program directory
+* HPC_{{uc:{{#var:app}}}}_LIB - library directory
 {{#if: {{#var: exe}}|==How To Run==
 WRITE INSTRUCTIONS ON RUNNING THE ACTUAL BINARY|}}
@@ Line 40: / Line 56: @@
 *'''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].
 |}}