| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
CONTROLBETA_CHUNK_SIZE {Integer} |
|
| Number of atoms in a chunk of beta-projectors. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
256 |
CYCLIC_BLOCK_SIZE {Integer} |
|
| Block size for ScaLAPACK and ELPA. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
FFT_MODE {Keyword} |
|
| Coarse grid FFT mode (`serial` or `parallel`). | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
SERIAL |
|
List of valid keywords:
|
GEN_EVP_SOLVER_NAME {Keyword} |
|
| Generalized eigen-value solver to use. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
AUTO |
|
List of valid keywords:
|
MPI_GRID_DIMS {Integer} {Integer} |
|
| the mpi grid is setting the parameters for blacs grid / band parallelisation, the rest going to k-point parallelization. | |
| This keyword cannot be repeated and it expects precisely 2 integers. | |
Default values:
1 1 |
NUM_BANDS_TO_PRINT {Integer} |
|
| Number of eigen-values that are printed to the standard output. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
ORTHO_RF {Logical} |
|
| Orthogonalize LAPW radial functions. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_CHECKSUM {Logical} |
|
| If true then the checksums of some arrays will be printed (useful during debug). | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_FORCES {Logical} |
|
| If true then the atomic forces are printed at the end of SCF run. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_HASH {Logical} |
|
| If true then the hash sums of some arrays will be printed. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_MEMORY_USAGE {Logical} |
|
| If true then memory usage will be printed to the standard output. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_NEIGHBORS {Logical} |
|
| If true then the list of nearest neighbours for each atom is printed to the standard output. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_PERFORMANCE {Logical} |
|
| If true then performance of some compute-intensive kernels will be printed to the standard output. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_STRESS {Logical} |
|
| If true then the stress tensor components are printed at the end of SCF run. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_TIMERS {Logical} |
|
| If true then the timer statistics is printed at the end of SCF run. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PROCESSING_UNIT {Keyword} |
|
| Main processing unit to use during the execution. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
AUTO |
|
List of valid keywords:
|
REDUCE_GVEC {Logical} |
|
| Reduce G-vectors by inversion symmetry. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
RMT_MAX {Real} |
|
| Maximum allowed muffin-tin radius in case of LAPW. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.20000000E+000 |
SPGLIB_TOLERANCE {Real} |
|
| Tolerance of the spglib in finding crystal symmetries | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
STD_EVP_SOLVER_NAME {Keyword} |
|
| Standard eigen-value solver to use. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
AUTO |
|
List of valid keywords:
|
USE_SECOND_VARIATION {Logical} |
|
| True if second-variational diagonalization is used in LAPW method. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
VERBOSITY {Integer} |
|
| Level of verbosity. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
VERIFICATION {Integer} |
|
| Level of internal verification. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
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