Getting results#
This page contains information about the properties that will be parsed by aiida_castep
plugin.
Parsing output#
A <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
<seed>.castep
.
For each 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
Warnings
Attribute of this node can be accessed easily via calc.res.xx
. For example:
calc.res.free_energy
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
link output_array
.
If there are multiple iterations, a TrajectoryData
node is created instead with name output_trajectory
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.
A create_restart
method is available and for its capability please refer to the
module document.
For a continuations run, CASTEP reads in data from previous run from <seed>.check
or <seed>.castep_bin
files.
The param
and 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 RemoteFolder
node.
Note
Parents and children may or may not share the same parameters. It depends on whether there is any change in parameters.
The command verdi node tree
is useful for drawing a tree of children for visualisation in terminal.