ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
Note: Only Monkhorst-Pack and Gamma-centered k-point sampling are supported for restart at the moment.
Some INCAR parameters may not be implemented for restart yet. Please report any problems to the ASE mailing
list.
The restart parameter can be used , as the name suggest to continue a job from where a previous calculation
finished. Furthermore, it can be used to extract data from an already performed calculation. For example, to get the
total potential energy of the sodium chloride molecule in the previous section, without performing any additional
calculations, in the directory of the previous calculation do:
>>> calc = Vasp(restart=True)
>>> atoms = calc.get_atoms()
>>> atoms.get_potential_energy()
-4.7386889999999999
FHI-aims
Introduction
FHI-aims is a all-electron full-potential density functional theory code using a numeric local orbital basis set. This
interface provides all that should be required to run FHI-aims from within ASE.
Running the Calculator
The default initialization command for the FHI-aims calculator is
class FHI-aims.Aims(output_template = ‘aims’, track_output = False)
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 variables:
key- description
word
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. An alternative way to set this command is via the shell
variable AIMS_COMMAND, which is checked upon initialization and when starting a run.
species_dir Directory where the species defaults are located that should be used. Can also be specified with
the system variable AIMS_SPECIES_DIR.
xc The minimal physical specification: what kind of calculation should be done.
In addition, you might want to specify at least one of self-consistency accuracy commands (see below) in order to
avoid an excessively long calculation.
Two general options might come in useful to postprocess the output:
keyword description
output_template Base name for the output, in case the calculator is called multiple times within a single
script.
track_output True/False - if True all the output files will be kept, while the number of calls to the
calculator is encoded in the output file name.
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 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.
124 Chapter 7. Documentation for modules in ASE