# 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'`
