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 https://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.