mirror of https://github.com/abinit/abinit.git
42 lines
1.3 KiB
Markdown
42 lines
1.3 KiB
Markdown
---
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description: How to use hybrid functionals
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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 use hybrid functionals with the ABINIT package.
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## Introduction
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The Fock exchange term has been implemented in ABINIT, both in the norm-
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conserving pseudopotential framework and in the PAW one. Some details about
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the implementation in ABINIT can be found [[pdf:hybrids-2017.pdf|here]].
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For an ABINIT user, to make a calculation of Fock exchange:
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\- do a first GGA dataset for the ground state
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\- do a second dataset for the Fock calculation choosing [[ixc]]=40-42 (HF,
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PBE0, PBE0-1/3), -402 (B3LYP-Libxc), -406 (PBE0-Libxc), -456 (PBE0-1/3 Libxc),
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or -427, -428 (HSE03, HSE06).
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The energy, forces and stresses are available in the norm-conserving and PAW
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frameworks.
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A one-shot G0W0 calculation can follow, only in the norm-conserving case at present.
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Parallelism is available for spin and k-points [[np_spkpt]], as well as over occupied bands [[nphf]].
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!!! warning
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Use [[istwfk]]=1, [[iscf]]=2, [[paral_kgb]]=0, [[paral_atom]]=0.
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The efficiency of the calculation is not optimal. Work is in progress
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concerning this point.
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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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