1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
|
.. module:: ase.calculators.abinit
======
ABINIT
======
Introduction
============
ABINIT_ is a density-functional theory code based on pseudopotentials
and a planewave basis.
.. _ABINIT: https://www.abinit.org
Environment variables
=====================
.. highlight:: bash
.. envvar:: 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).
.. envvar:: ABINIT_PP_PATH
A directory containing the pseudopotential files (at least of
:file:`.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.
.. _pseudopotentials: http://www.abinit.org/downloads/atomic-data-files
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'.
|
