| Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
CONTROLCYCLIC_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. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
SERIAL |
|
List of valid keywords:
|
GEN_EVP_SOLVER_TYPE {Keyword} |
|
| Type of generalized eigensolver | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
SCALAPACK |
|
List of valid keywords:
|
MPI_GRID_DIMS {Integer} {Integer} {Integer} |
|
| Dimensions of the MPI grid | |
| This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
1 1 1 |
NUM_BAND_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 |
PRINT_CHECKSUM {Logical} |
|
| print the control checksum | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PROCESSING_UNIT {Keyword} |
|
| processing_unit | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
CPU |
|
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_TYPE {Keyword} |
|
| Type of eigensolver | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
SCALAPACK |
|
List of valid keywords:
|
VERBOSITY {Integer} |
|
| degree of verbosity 0 : silent, 1 : basic, 2 extended | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
VERIFICATION {Integer} |
|
| enable internal verifications | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |