Difference between revisions of "WIEN2k"

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{{software info
 
{{software info
|description=density functional theory software package
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|description=DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method
 
|license=requires license
 
|license=requires license
 
|fields=Computational materials science; Computational chemistry
 
|fields=Computational materials science; Computational chemistry
 
}}
 
}}
[http://www.wien2k.at {{PAGENAME}}] is a {{#show: {{PAGENAME}} |?description}}, which is motivated by this dependent clause.
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[http://www.wien2k.at {{PAGENAME}}] is a {{#show: {{PAGENAME}} |?description}}. It is for example a popular code used in theoretical spectroscopy.  
  
 
== Availability ==
 
== Availability ==
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== Tips and tricks ==
 
== Tips and tricks ==
Describe general tips and tricks for using the software here, eg. compilation trickery, general workflow design to get better performance...  
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{{PAGENAME}} can e.g. be compiled with the Intel Fortran compiler, though it is important to check the compatibility with the version at hand. For details, check the home page and mailing list.
  
 
== License ==
 
== License ==
 
{{show license}}
 
{{show license}}
A valid license is required to run {{PAGENAME}}, for details see http://www.wien2k.at/order/index.html .
 
  
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{{PAGENAME}} is not free. A valid license is required for running it, an academic user should typically be covered on the institution level, for details see http://www.wien2k.at/order/index.html .
  
 
== Experts ==
 
== Experts ==
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== Links ==
 
== Links ==
* [http://pingu.com Official website]
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* [http://www.wien2k.at Main web page]. Official website, here lots of information can be found.
* [http://pingu.com Publication]
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* [http://www.wien2k.at/reg_user/mailing_list {{PAGENAME}} Mailing list]. The mailing list contains many years of useful information about running {{PAGENAME}}, with answers to questions ranging from the beginner to the highly advanced user level. Also, for the latest news, bug reports etc., check this list.
* [http://pingu.com Manual]
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* [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Manual]. Before starting with {{PAGENAME}}, make sure to check the examples in this user friendly manual.

Latest revision as of 16:03, 11 October 2011

WIEN2k is a DFT program package based on the full-potential (linearized) augmented plane wave + local orbitals method. It is for example a popular code used in theoretical spectroscopy.

Availability

ResourceCentreDescription
KappaNSCthroughput cluster resource of 26 TFLOPS
MatterNSCcluster resource of 37 TFLOPS dedicated to materials science
TriolithNSCCapability cluster with 338 TFLOPS peak and 1:2 Infiniband fat-tree

Tips and tricks

WIEN2k can e.g. be compiled with the Intel Fortran compiler, though it is important to check the compatibility with the version at hand. For details, check the home page and mailing list.

License

License: Requires license.

WIEN2k is not free. A valid license is required for running it, an academic user should typically be covered on the institution level, for details see http://www.wien2k.at/order/index.html .

Experts

These experts have registered specific competence on this subject:

  FieldAE FTEGeneral activities
Weine Olovsson (NSC)NSCComputational materials science90Application support, installation and help

Links

  • Main web page. Official website, here lots of information can be found.
  • WIEN2k Mailing list. The mailing list contains many years of useful information about running WIEN2k, with answers to questions ranging from the beginner to the highly advanced user level. Also, for the latest news, bug reports etc., check this list.
  • Manual. Before starting with WIEN2k, make sure to check the examples in this user friendly manual.