info keywords

Calculation parameters

info.calculationType

Type of the calculation that RESCU ought to perform. The self-consistent calculation is a basic DFT calculation which aims to find the ground state density. It may optionally compute certain quantities on the fly, such as atomic forces. The band-structure calculation computes the Kohn-Sham eigenvalues, and optionally the wavefunctions, along reciprocal space line segments. The dos calculation computes the Kohn-Sham eigenvalues, and optionally the wavefunctions, across the entire Brillouin zone. It is mainly used to (re)sample the Brillouin zone to compute quantities requiring a higher reciprocal space resolution than the ground state density. The mulliken calculation is used to (re)calculate the Mulliken charges. The phonon calculation is a complete interface for the finite displacement phonon solver and analyzer. The relaxation calculation is used to calculated the equilibrium atomic positions. The potential calculation recalculates the potentials specified by the user for a given ground state density.

type: string

allowed: 'band-structure','dos','dfpt-dielectric','dfpt-phonon','dfpt-phonon-input','dfpt-phonon-bs','dfpt-optic','dfpt-raman','mulliken','phonon','potential','relaxation','self-consistent','wannier'

example: info.calculationType = 'band-structure'

info.outfile

File in which RESCU writes the simulation information.

type: string

default: ./resculog.out

example: info.outfile = ./si_relax.out

info.savepath

Path to the directory where results are saved.

type: string

default: Derived from info.calculationType.

example: info.savepath = '/home/vincent/rescu/results/scf'