Hybrids

This page gives hints on how to use hybrid functionals with the ABINIT package.

Introduction

The Fock exchange term has been implemented in ABINIT, both in the norm- conserving pseudopotential framework and in the PAW one. Some details about the implementation in ABINIT can be found here.
For an ABINIT user, to make a calculation of Fock exchange:
- do a first GGA dataset for the ground state
- do a second dataset for the Fock calculation choosing ixc=40-42 (HF, PBE0, PBE0-⅓), -402 (B3LYP-Libxc), -406 (PBE0-Libxc), -456 (PBE0-⅓ Libxc), or -427, -428 (HSE03, HSE06).

The energy, forces and stresses are available in the norm-conserving and PAW frameworks.
A one-shot G0W0 calculation can follow, only in the norm-conserving case at present.

Parallelism is available for spin and k-points np_spkpt, as well as over occupied bands nphf.

Warning

Use istwfk=1, iscf=2, paral_kgb=0, paral_atom=0.
The efficiency of the calculation is not optimal. Work is in progress concerning this point.

Related Input Variables

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Selected Input Files

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