- Current version: 0.2.0
- Class: :py
~aiida_fleur.workflows.ssdisp_conv.FleurSSDispConvWorkChain
- String to pass to the :py
~aiida.plugins.WorkflowFactory
:fleur.ssdisp_conv
- Workflow type: Scientific workchain, self-consistent subgroup
- Aim: Calculate spin-spiral energy dispersion over given q-points converging all the q_points.
Import Example:
from aiida_fleur.workflows.ssdisp_conv import FleurSSDispConvWorkChain
#or
WorkflowFactory('fleur.ssdisp_conv')
This workchain calculates spin spiral energy dispersion over a given set of q-points. Resulting energies do not contain terms, corresponding to DMI energies. To take into account DMI, see the dmi_wc
documentation.
In this workchain the force-theorem is employed which means the workchain converges a reference charge density first and then submits a single FleurCalculation with a <forceTheorem>
tag. However, it is possible to specify inputs to use external pre-converged charge density to use it as a reference.
The task of the workchain us to calculate the energy difference between two or several structures having a different magnetisation profile:
To do this, the workchain employs the force theorem approach:
The FleurSSDispWorkChain employs exposed feature of the AiiDA, thus inputs for the nested SCF<scf_wc>
workchain should be passed in the namespace scf
.
name | type | description | required |
---|---|---|---|
scf | namespace | inputs for nested SCF WorkChain | yes |
wf_parameters | :py~aiida.orm.Dict |
Settings of the workchain | no |
wf_parameters
: :py~aiida.orm.Dict
- Settings of the workflow behavior. All possible keys and their defaults are listed below:
code/ssdisp_conv_parameters.py
beta is a python dictionary containing a key: value
pairs. Each pair sets beta parameter in an inp.xml file. key
specifies the atom label to change, key
equal to 'all' sets all atoms groups. For example,
'beta' : {'222' : 1.57079}
changes
<atomGroup species="Fe-1">
<filmPos label=" 222">.0000000000 .0000000000 -11.4075100502</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta="0.00000" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
to:
<atomGroup species="Fe-1">
<filmPos label=" 222">.0000000000 .0000000000 -11.4075100502</filmPos>
<force calculate="T" relaxXYZ="TTT"/>
<nocoParams l_relax="F" alpha=".00000000" beta="1.57079" b_cons_x=".00000000" b_cons_y=".00000000"/>
</atomGroup>
Note
beta actually sets a beta parameter for a whole atomGroup. It can be that the atomGroup correspond to several atoms and beta switches sets beta for atoms that was not intended to change. You must be careful and make sure that several atoms do not correspond to a given specie.
q_vectors is a python dictionary (key: value
pairs). The key
can be any string which sets a label of the q-vector. value
must be a list of 3 values:
out
: :py~aiida.orm.Dict
- Information of workflow results like success, last result node, list with convergence behavior{ "energies": { "label": 0.0, "label2": 0.014235119451769 }, "energy_units": "eV", "errors": [], "failed_labels": [], "info": [], "q_vectors": { "label": [ 0.0, 0.0, 0.0 ], "label2": [ 0.125, 0.0, 0.0 ] }, "warnings": [], "workflow_name": "FleurSSDispConvWorkChain", "workflow_version": "0.1.0" }Resulting Spin Spiral energies are listed according to given labels.
SSDisp converge always starts with a structure and a list of q-vectors to calculate. There is no way to continue from pre-converged charge density.
A list of implemented exit codes<exit_codes>
:
Code | Meaning |
---|---|
230 | Invalid workchain parameters |
340 | Convergence SSDisp calculation failed for all q-vectors |
341 | Convergence SSDisp calculation failed for some q-vectors |
code/ssdisp_conv_wc_submission.py