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.. module:: ase.calculators.aims
========
FHI-aims
========
Introduction
============
FHI-aims_ is a all-electron full-potential density functional theory
code using a numeric local orbital basis set.
.. _FHI-aims: https://aimsclub.fhi-berlin.mpg.de
Running the Calculator
======================
The default initialization command for the FHI-aims calculator is
.. autoclass:: Aims
In order to run a calculation, you have to ensure that at least the
following ``str`` variables are specified, either in the initialization
or as shell environment variables:
=============== ====================================================
keyword description
=============== ====================================================
``run_command`` The full command required to run FHI-aims from
a shell, including anything to do with an MPI
wrapper script and the number of tasks, e.g.:
``mpiexec aims.081213.scalapack.mpi.x > aims.out``.
An alternative way to set this command is via the
``ASE_AIMS_COMMAND`` environment variable.
``species_dir`` Directory where the species are located, e.g.:
``/opt/fhi-aims-081213/species_defaults/light``.
Can also be specified with the ``AIMS_SPECIES_DIR``
environment variable.
``xc`` which exchange-correlation functional is used.
=============== ====================================================
List of keywords
================
This is a non-exclusive list of keywords for the ``control.in`` file
that can be addresses from within ASE. The meaning for these keywords is
exactly the same as in FHI-aims, please refer to its manual for help on
their use.
One thing that should be mentioned is that keywords with more than
one option have been implemented as tuples/lists, eg.
``k_grid=(12,12,12)`` or ``relativistic=('atomic_zora','scalar')``.
In those cases, specifying a single string containing all the options is also possible.
None of the keywords have any default within ASE, but do check the defaults
set by FHI-aims.
Example keywords describing the computational method used:
============================ ======
keyword type
============================ ======
``xc`` str
``charge`` float
``spin`` str
``relativistic`` list
``use_dipole_correction`` bool
``vdw_correction_hirshfeld`` str
``k_grid`` list
============================ ======
.. note::
Any argument can be changed after the initial construction of the
calculator, simply by setting it with the method
>>> calc.set(keyword=value)
Volumetric Data Output
======================
The class
.. autoclass:: AimsCube
describes an object that takes care of the volumetric
output requests within FHI-aims. An object of this type can
be attached to the main Aims() object as an option.
The possible arguments for AimsCube are:
============================ ========
keyword type
============================ ========
``origin`` list
``edges`` 3x3-array
``points`` list
``plots`` list
============================ ========
The possible values for the entry of plots
are discussed in detail in the FHI-aims manual,
see below for an example.
Example
=======
Here is an example of how to obtain the geometry of a water molecule,
assuming ``ASE_AIMS_COMMAND`` and ``AIMS_SPECIES_DIR`` are set:
:git:`ase/test/calculator/aims/test_H2O_aims.py`.
.. literalinclude:: ../../../ase/test/calculator/aims/test_H2O_aims.py
|
