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

Type: real
Default: 1.00000000E-010
Usage: EPS_KPOINT_REAL 1.0E-10

Description: Tolerance for detecting Gamma/BZ-edge k-points with real orbitals.

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FILENAME

Type: string
Default: gwfn.data
Usage: FILENAME {name}

Description: Filename for the CASINO gwfn.data file.

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FULL_KPOINT_GRID

Type: logical
Default: T
Lone keyword: T
Usage: FULL_KPOINT_GRID

Description: For symmetry-reduced k-point SCF calculations, export orbitals on the full unreduced k-point grid required by CASINO.

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REUSE_SCF_MOS

Type: logical
Default: T
Usage: REUSE_SCF_MOS T

Description: 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.

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WRITE_PSEUDOPOTENTIALS

Type: logical
Default: T
Lone keyword: T
Usage: WRITE_PSEUDOPOTENTIALS T

Description: Write CASINO *_pp.data files for CP2K semilocal ECP potentials. GTH pseudopotentials are marked in gwfn.data, but require externally supplied CASINO pseudopotential files.

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