Difference between revisions of "Wannier90"
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__NOTOC__ | __NOTOC__ | ||
__NOEDITSECTION__ | __NOEDITSECTION__ | ||
| − | [[Category:Software]][[Category: | + | [[Category:Software]][[Category:Physics]] |
{|<!--Main settings - REQUIRED--> | {|<!--Main settings - REQUIRED--> | ||
|{{#vardefine:app|wannier90}} | |{{#vardefine:app|wannier90}} | ||
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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. | 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--> | <!--Modules--> | ||
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[[Modules|modules documentation]] | [[Modules|modules documentation]] | ||
===Parallel=== | ===Parallel=== | ||
| − | * intel/2013 | + | * intel/2013 or intel/2017 |
| − | * openmpi | + | * 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== | ==System Variables== | ||
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_BIN - executable program directory |
| − | * HPC_{{ | + | * HPC_{{uc:{{#var:app}}}}_LIB - library directory |
{{#if: {{#var: exe}}|==How To Run== | {{#if: {{#var: exe}}|==How To Run== | ||
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
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