ABINIT

Introduction

ABINIT is a density-functional theory code based on pseudopotentials and a planewave basis.

Environment variables

ASE_ABINIT_COMMAND

Must be set to something like this:

abinit < PREFIX.files > PREFIX.log

where abinit is the executable (abinis for version prior to 6).

ABINIT_PP_PATH

A directory containing the pseudopotential files (at least of .fhi type).

Abinit does not provide tarballs of pseudopotentials so the easiest way is to download and unpack http://wiki.fysik.dtu.dk/abinit-files/abinit-pseudopotentials-2.tar.gz

Set the environment variables in your in your shell configuration file:

export ASE_ABINIT_COMMAND="abinit < PREFIX.files > PREFIX.log"
PP=${HOME}/abinit-pseudopotentials-2
export ABINIT_PP_PATH=$PP/LDA_FHI
export ABINIT_PP_PATH=$PP/GGA_FHI:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_HGH:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_PAW:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/LDA_TM:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_FHI:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_HGHK:$ABINIT_PP_PATH
export ABINIT_PP_PATH=$PP/GGA_PAW:$ABINIT_PP_PATH

ABINIT Calculator

Abinit does not specify a default value for the plane-wave cutoff energy. You need to set them as in the example at the bottom of the page, otherwise calculations will fail. Calculations wihout k-points are not parallelized by default and will fail! To enable band paralellization specify Number of BanDs in a BLOCK (nbdblock).

In Abinit version 7 and above, the autoparal=1 argument sets the best parallelization options, but the command line for execution should include the mpirun command, e.g.:

ASE_ABINIT_COMMAND="mpirun -np 4 abinit  < PREFIX.files > PREFIX.log"

Pseudopotentials

Pseudopotentials in the ABINIT format are available on the pseudopotentials website. A database of user contributed pseudopotentials is also available there.

The best potentials are gathered into the so called JTH archive, in the PAW/XML format, specified by GPAW. You should then add the correct path to ABINIT_PP_PATH:

ABINIT_PP_PATH=$PP/GGA_PBE:$ABINIT_PP_PATH
ABINIT_PP_PATH=$PP/LDA_PW:$ABINIT_PP_PATH

At execution, you can select the potential database to use with the pps argument, as one of ‘fhi’, ‘hgh’, ‘hgh.sc’, ‘hgh.k’, ‘tm’, ‘paw’, ‘pawxml’.

Example 1

Here is an example of how to calculate the total energy for bulk Silicon ase/test/abinit/abinit_Si.py.