CONTROL

control section [Edit on GitHub]

Keywords

• BETA_ON_DEVICE

• CYCLIC_BLOCK_SIZE

• FFT_MODE

• GEN_EVP_SOLVER_NAME

• GVEC_CHUNK_SIZE

• MAX_ATOM_CHUNK_SIZE

• MPI_GRID_DIMS

• NUM_BANDS_TO_PRINT

• ORTHO_RF

• OUTPUT

• PRINT_FORCES

• PRINT_NEIGHBORS

• PRINT_STRESS

• PROCESSING_UNIT

• REDUCE_GVEC

• RMT_MAX

• SAVE_RF

• SAVE_WF

• SPGLIB_TOLERANCE

• STD_EVP_SOLVER_NAME

• USE_SECOND_VARIATION

• VERBOSITY

• VERIFICATION

Keyword descriptions

BETA_ON_DEVICE

Type: logical
Default: F
Lone keyword: T

Description: True if whole set of beta-projectors can be allocated on device for the entire run. [Edit on GitHub]

CYCLIC_BLOCK_SIZE

Type: integer
Default: -1

Description: Block size for ScaLAPACK, ELPA, and DLA-Future. [Edit on GitHub]

FFT_MODE

Type: enum
Default: SERIAL

Description: Coarse grid FFT mode (serial or parallel). [Edit on GitHub]

Valid values:

• SERIAL

• PARALLEL

GEN_EVP_SOLVER_NAME

Type: enum
Default: AUTO

Description: Generalized eigen-value solver to use. [Edit on GitHub]

Valid values:

• AUTO

• LAPACK

• SCALAPACK

• ELPA1

• ELPA2

• DLAF

• MAGMA

• MAGMA_GPU

• CUSOLVER

GVEC_CHUNK_SIZE

Type: integer
Default: 500000

Description: Split local G-vectors in chunks to reduce the GPU memory consumption of augmentation operator. [Edit on GitHub]

MAX_ATOM_CHUNK_SIZE

Type: integer
Default: -1

Description: Maximum number of atoms per chunk when splitting the full atom index. [Edit on GitHub]

MPI_GRID_DIMS

Type: integer[2]
Default: 1 1

Description: MPI grid is setting the parameters for blacs grid / band parallelisation, the rest is going to k-point parallelization. [Edit on GitHub]

NUM_BANDS_TO_PRINT

Type: integer
Default: 10

Description: Number of eigen-values that are printed to the standard output. [Edit on GitHub]

ORTHO_RF

Type: logical
Default: F
Lone keyword: T

Description: Orthogonalize LAPW radial functions. [Edit on GitHub]

OUTPUT

Type: string

Description: Type of the output stream (stdout:, file:name) [Edit on GitHub]

PRINT_FORCES

Type: logical
Default: F
Lone keyword: T

Description: If true then the atomic forces are printed at the end of SCF run. [Edit on GitHub]

PRINT_NEIGHBORS

Type: logical
Default: F
Lone keyword: T

Description: If true then the list of nearest neighbours for each atom is printed to the standard output. [Edit on GitHub]

PRINT_STRESS

Type: logical
Default: F
Lone keyword: T

Description: If true then the stress tensor components are printed at the end of SCF run. [Edit on GitHub]

PROCESSING_UNIT

Type: enum
Default: AUTO

Description: Main processing unit to use during the execution. [Edit on GitHub]

Valid values:

• AUTO

• CPU

• GPU

REDUCE_GVEC

Type: logical
Default: T
Lone keyword: T

Description: Reduce G-vectors by inversion symmetry. [Edit on GitHub]

RMT_MAX

Type: real
Default: 2.20000000E+000

Description: Maximum allowed muffin-tin radius in case of LAPW. [Edit on GitHub]

SAVE_RF

Type: logical
Default: F
Lone keyword: T

Description: Save LAPW radial functions in text file for inspection. [Edit on GitHub]

SAVE_WF

Type: logical
Default: F
Lone keyword: T

Description: Save wave-functions. [Edit on GitHub]

SPGLIB_TOLERANCE

Type: real
Default: 1.00000000E-006

Description: Tolerance of the spglib in finding crystal symmetries [Edit on GitHub]

STD_EVP_SOLVER_NAME

Type: enum
Default: AUTO

Description: Standard eigen-value solver to use. [Edit on GitHub]

Valid values:

• AUTO

• LAPACK

• SCALAPACK

• ELPA1

• ELPA2

• DLAF

• MAGMA

• MAGMA_GPU

• CUSOLVER

USE_SECOND_VARIATION

Type: logical
Default: T
Lone keyword: T

Description: True if second-variational diagonalization is used in LAPW method. [Edit on GitHub]

VERBOSITY

Type: integer
Default: 0

Description: Level of verbosity. [Edit on GitHub]

VERIFICATION

Type: integer
Default: 0

Description: Level of internal verification. [Edit on GitHub]