CASINO

Write a CASINO gwfn.data file to disk. [Edit on GitHub]

Keywords

EPS_KPOINT_REAL
FILENAME
FULL_KPOINT_GRID
REUSE_SCF_MOS
WRITE_PSEUDOPOTENTIALS

Keyword descriptions

EPS_KPOINT_REAL: real = 1.00000000E-010 

Usage: EPS_KPOINT_REAL 1.0E-10

Tolerance for detecting Gamma/BZ-edge k-points with real orbitals. [Edit on GitHub]

FILENAME: string = gwfn.data 

Usage: FILENAME {name}

Filename for the CASINO gwfn.data file. [Edit on GitHub]

FULL_KPOINT_GRID: logical = T 

Lone keyword: T

Usage: FULL_KPOINT_GRID

For symmetry-reduced k-point SCF calculations, export orbitals on the full unreduced k-point grid required by CASINO. [Edit on GitHub]

REUSE_SCF_MOS: logical = T 

Usage: REUSE_SCF_MOS T

When FULL_KPOINT_GRID is active, try to reconstruct the full-grid MO coefficients from the symmetry-reduced SCF orbitals before falling back to a full-grid diagonalization. [Edit on GitHub]

WRITE_PSEUDOPOTENTIALS: logical = T 

Lone keyword: T

Usage: WRITE_PSEUDOPOTENTIALS T

Write CASINO *_pp.data files for CP2K semilocal ECP potentials. GTH pseudopotentials are marked in gwfn.data, but require externally supplied CASINO pseudopotential files. [Edit on GitHub]