Runwien: a text-based interface for the WIEN package
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| Title: | Runwien: a text-based interface for the WIEN package |
|---|---|
| Authors: | Otero de la Roza, A. alberto@carbono.quimica.uniovi.es, Luaña, Víctor1 |
| Source: | Computer Physics Communications. May2009, Vol. 180 Issue 5, p800-812. 13p. |
| Subjects: | Programming languages, Computer operating system standards, Computer interfaces, Elasticity, Properties of matter, Elastic waves |
| Abstract: | Abstract: A new text-based interface for WIEN2k, the full-potential linearized augmented plane-waves (FPLAPW) program, is presented. This code provides an easy to use, yet powerful way of generating arbitrarily large sets of calculations. Thus, properties over a potential energy surface and WIEN2k parameter exploration can be calculated using a simple input text file. This interface also provides new capabilities to the WIEN2k package, such as the calculation of elastic constants on hexagonal systems or the automatic gathering of relevant information. Additionally, runwien is modular, flexible and intuitive. Program summary: Program title: runwien Catalogue identifier: AECM_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AECM_v1_0.html Program obtainable from: CPC Program Library, Queen''s University, Belfast, N. Ireland Licensing provisions: GPL version 3 No. of lines in distributed program, including test data, etc.: 62 567 No. of bytes in distributed program, including test data, etc.: 610 973 Distribution format: tar.gz Programming language: gawk (with locale POSIX or similar) Computer: All running Unix, Linux Operating system: Unix, GNU/Linux Classification: 7.3 External routines: WIEN2k (http://www.wien2k.at/), GAWK (http://www.gnu.org/software/gawk/), rename by L. Wall, a Perl script which renames files, modified by R. Barker to check for the existence of target files, gnuplot (http://www.gnuplot.info/) Subprograms used: Cat Id: ADSY_v1_0/AECB_v1_0, Title: GIBBS/CRITIC, Reference: CPC 158 (2004) 57/CPC 999 (2009) 999 Nature of problem: Creation of a text-based, batch-oriented interface for the WIEN2k package. Solution method: WIEN2k solves the Kohn–Sham equations of a solid using the FPLAPW formalism. Runwien interprets an input file containing the description of the geometry and structure of the solid and drives the execution of the WIEN2k programs. [Copyright &y& Elsevier] |
| Copyright of Computer Physics Communications is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 36972257 AccessLevel: 6 PubType: Periodical PubTypeId: serialPeriodical PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Runwien: a text-based interface for the WIEN package – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Otero+de+la+Roza%2C+A%2E%22">Otero de la Roza, A.</searchLink><i> alberto@carbono.quimica.uniovi.es</i><br /><searchLink fieldCode="AR" term="%22Luaña%2C+Víctor%22">Luaña, Víctor</searchLink><relatesTo>1</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Computer+Physics+Communications%22">Computer Physics Communications</searchLink>. May2009, Vol. 180 Issue 5, p800-812. 13p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Programming+languages%22">Programming languages</searchLink><br /><searchLink fieldCode="DE" term="%22Computer+operating+system+standards%22">Computer operating system standards</searchLink><br /><searchLink fieldCode="DE" term="%22Computer+interfaces%22">Computer interfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Elasticity%22">Elasticity</searchLink><br /><searchLink fieldCode="DE" term="%22Properties+of+matter%22">Properties of matter</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+waves%22">Elastic waves</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: A new text-based interface for WIEN2k, the full-potential linearized augmented plane-waves (FPLAPW) program, is presented. This code provides an easy to use, yet powerful way of generating arbitrarily large sets of calculations. Thus, properties over a potential energy surface and WIEN2k parameter exploration can be calculated using a simple input text file. This interface also provides new capabilities to the WIEN2k package, such as the calculation of elastic constants on hexagonal systems or the automatic gathering of relevant information. Additionally, runwien is modular, flexible and intuitive. Program summary: Program title: runwien Catalogue identifier: AECM_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AECM_v1_0.html Program obtainable from: CPC Program Library, Queen''s University, Belfast, N. Ireland Licensing provisions: GPL version 3 No. of lines in distributed program, including test data, etc.: 62 567 No. of bytes in distributed program, including test data, etc.: 610 973 Distribution format: tar.gz Programming language: gawk (with locale POSIX or similar) Computer: All running Unix, Linux Operating system: Unix, GNU/Linux Classification: 7.3 External routines: WIEN2k (http://www.wien2k.at/), GAWK (http://www.gnu.org/software/gawk/), rename by L. Wall, a Perl script which renames files, modified by R. Barker to check for the existence of target files, gnuplot (http://www.gnuplot.info/) Subprograms used: Cat Id: ADSY_v1_0/AECB_v1_0, Title: GIBBS/CRITIC, Reference: CPC 158 (2004) 57/CPC 999 (2009) 999 Nature of problem: Creation of a text-based, batch-oriented interface for the WIEN2k package. Solution method: WIEN2k solves the Kohn–Sham equations of a solid using the FPLAPW formalism. Runwien interprets an input file containing the description of the geometry and structure of the solid and drives the execution of the WIEN2k programs. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Computer Physics Communications is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.cpc.2008.11.024 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 13 StartPage: 800 Subjects: – SubjectFull: Programming languages Type: general – SubjectFull: Computer operating system standards Type: general – SubjectFull: Computer interfaces Type: general – SubjectFull: Elasticity Type: general – SubjectFull: Properties of matter Type: general – SubjectFull: Elastic waves Type: general Titles: – TitleFull: Runwien: a text-based interface for the WIEN package Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Otero de la Roza, A. – PersonEntity: Name: NameFull: Luaña, Víctor IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 05 Text: May2009 Type: published Y: 2009 Identifiers: – Type: issn-print Value: 00104655 Numbering: – Type: volume Value: 180 – Type: issue Value: 5 Titles: – TitleFull: Computer Physics Communications Type: main |
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