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aiida-yambo-wannier90

Package devoted to the automatic calculation of G0W0 interpolated band structure of materials.

Installation

Use the following commands to install the plugin::

git clone https://github.com/aiidateam/aiida-yambo-wannier90 .
cd aiida-yambo-wannier90
pip install -e .  # also installs aiida, if missing (but not postgres)
#pip install -e .[pre-commit,testing] # install extras for more features
verdi quicksetup  # better to set up a new profile
verdi plugin list aiida.calculations  # should now show your calculation plugins

Then use verdi code setup with the yambo_wannier90 input plugin to set up an AiiDA code for aiida-yambo-wannier90.

Usage

A quick demo of how to submit a calculation::

verdi daemon start         # make sure the daemon is running
cd examples
./example_01.py -r        # submit test calculation
verdi calculation list -a  # check status of calculation

If you have already set up your own aiida_yambo_wannier90 code using verdi code setup, you may want to try the following command::

yambo_wannier90-submit  # uses aiida_yambo_wannier90.cli

Examples

For each examples, please update codes and structure.

  1. example01: Wannier90BandsWorkChain for wannier90 bands

  2. example02: PwBaseWorkChain for QE bands

  3. example03: YamboWorkflow for QP energies

  4. example04: YppRestart for unsorted.eig

  5. example05: Gw2wannier90Calculation for sorted eig

  6. example06: YamboWannier90WorkChain starting from gw2wannier90 step

  7. example07: YamboConvergence for Yambo automated convergence

  8. example08: YamboWannier90WorkChain starting from wannier90 step

  9. example09: YamboWannier90WorkChain starting from scratch