NEB

A example of NEB calculation. See example/neb.py

from xespresso.neb import NEBEspresso
calc = NEBEspresso(
                package = 'neb',
                images = images,
                climbing_images = [5],
                path_data = path_data
                )
calc.calculate()
calc.read_results()
calc.plot()

List of all Methods

class xespresso.neb.NEBEspresso(label='xespresso', prefix=None, images=[Atoms(symbols='', pbc=False)], package='neb', parallel='', queue=None, debug=False, **kwargs)[source]

command: Optional[str] = 'neb.x PARALLEL -in PREFIX.nebi > PREFIX.nebo': Command used to start calculation

get_fit()[source]: Returns the parameters for fitting images to band.

implemented_properties: List[str] = ['energy', 'forces', 'stress', 'magmoms', 'time', 'neb']: Properties calculator can handle (energy, forces, …)

plot_fit(ax=None)[source]: Plots the NEB band on matplotlib axes object ‘ax’. If ax=None returns a new figure object.

read_results()[source]: Read PW results. get atomic species

write_input(images, properties=None, system_changes=None)[source]

Write input file(s).

Call this method first in subclasses so that directories are created automatically.