mirror of https://github.com/abinit/abinit.git
43 lines
1.9 KiB
Markdown
43 lines
1.9 KiB
Markdown
---
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description: How to set parameters for a PAW calculation
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authors: FJ
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---
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<!--- This is the source file for this topics. Can be edited. -->
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This page gives hints on how to set parameters for a PAW calculation with the ABINIT package.
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## Introduction
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The PAW atomic data can be used with plane waves as well as with wavelets.
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Specificities of PAW for use with planewaves are presented here. See
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[[topic:Wavelets]] for its use with wavelets.
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The way the PAW method is implemented with planewaves in ABINIT is described
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in [[cite:Torrent2008]].
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The use of PAW atomic data (equivalent to pseudopotential file for the norm-
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conserving case) automatically launch a PAW calculation. ABINIT is provided
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with the JTH [[cite:Jollet2014]] PAW atomic data table on the ABINIT web site.
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To perform a standard PAW calculation, the input file is the same than for a
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norm-conserving one, except that the variable [[pawecutdg]] must be specified
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(see below). In the case the input variable [[accuracy]] is used, the input
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variable [[pawecutdg]] is automatically used.
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Some physical functionalities are available only in the PAW framework: DFT+U,
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DMFT, local exact exchange,...
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## Related Input Variables
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{{ related_variables }}
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## Selected Input Files
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{{ selected_input_files }}
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## Tutorials
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* The tutorial on the use of PAW ([[tutorial:paw1|PAW1]]) presents the Projector-Augmented Wave method, implemented in ABINIT as an alternative to norm-conserving pseudopotentials, with a sizeable accuracy and CPU time advantage.
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* The tutorial on the generation of PAW atomic data files ([[tutorial:paw2|PAW2]]) presents the generation of atomic data for use with the PAW method. Prerequisite: PAW1.
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* The tutorial on the validation of a PAW atomic datafile ([[tutorial:paw3|PAW3]]) demonstrates how to test a generated PAW dataset using ABINIT, against the ELK all-electron code, for diamond and magnesium. Prerequisite: PAW1 and PAW2.
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