asr.c2db.push

Summary

This is the documentation for asr.c2db.push-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.c2db.push

or as a python module

$ python -m asr.c2db.push

Detailed description

Push along phonon modes.

Steps

asr.c2db.push

asr.c2db.push.main(atoms, momentum=[0, 0, 0], mode=0, amplitude=0.1, calculator={'charge': 0, 'convergence': {'forces': 0.0001}, 'kpts': {'density': 6.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': {'point_group': False}, 'txt': 'phonons.txt', 'xc': 'PBE'}, n=2, mingo=True)[source]

Push structure along some phonon mode and relax structure.

Parameters

  • atoms (ase.atoms.Atoms) –

  • momentum (List[float]) –

  • mode (int) –

  • amplitude (float) –

  • calculator (dict) –

  • n (int) –

  • mingo (bool) –

Return type

ase.atoms.Atoms