This page contains information about the properties that will be parsed by
<seed>.castep file is always written by CASTEP with human readable information.
This plugin try to parser as much useful information as we can as possible.
At the moment, the parser only supports verbosity level
iprint = 1.
For geometric optimizations, a
<seed>.geom files will also be written containing
atomic configuration of each iteration and often has higher precision than those in
CastepCalcultion the parser plugin creates a
Dict with link named
output_parameters for the single valued results. For example:
Final total/free/0K energy
Units of force, energy, stress if they are parsed
Miscellaneous: total time used, parallel efficiency
Attribute of this node can be accessed easily via
calc.res.xx. For example:
returns the free energy of the calculations and tab completion may be used in interactive environments.
Array-like properties such as forces and stresses are stored in dedicated
ArrayData node with
If there are multiple iterations, a
TrajectoryData node is created instead with name
It also contains other arrays for quantifies such as enthalpy/stress at each iteration.
CASTEP writes Kohn-Sham eigenvalues in a
<seed>.bands file which can be used for plotting
band structure or density of states. The file is parsed by this plugin and a
BandsData node will be created.
Restarting a calculation#
Tracking lengthy calculations with multiple restarts can be complicated.
This is where AiiDA’s ability of preserving provenance comes in.
create_restart method is available and for its capability please refer to the
For a continuations run, CASTEP reads in data from previous run from
cell files are also read and some parameters can be changed at restart.
When running under
aiida_castep parent and children calculations will be linked via a
Parents and children may or may not share the same parameters. It depends on whether there is any change in parameters.
verdi node tree is useful for drawing a tree of children for visualisation in terminal.