Berendsen input documentation

Specify thermostat parameters.

Used to initialize class qimpy.dft.geometry.thermostat.Berendsen.

YAML template:

B0: 2.200 GPa  # Characteristic bulk modulus for Berendsen barostat.

Parameters:

B0

Type: Unit or float, Default: 2.200 GPa

Characteristic bulk modulus for Berendsen barostat. Default value corresponds to water, which should be acceptable for typical liquid simulations, but maybe too small for most solids. Make sure to set correct order of magnitude of B0 in order for pressure to be equilibrated on the expected t_damp_P time scale.