Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
XC /
WF_CORRELATION /
RI_RPA /
GW /
KPOINT_SET
NPOINTS {Integer} |
|
Number of k-points along the line. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
SPECIAL_POINT {Word} ... |
|
Name and coordinates of a special k-point | |
This keyword can be repeated and it expects a list of words. |
UNITS {Word} |
|
Special k-points are defined either in units of reciprocal lattice vectors or in Cartesian coordinates in uints of 2Pi/len. B_VECTOR: in multiples of the reciprocal lattice vectors (b). CART_ANGSTROM: In units of 2*Pi/Angstrom. CART_BOHR: In units of 2*Pi/Bohr. | |
This keyword cannot be repeated and it expects precisely one word. | |
Default value:
B_VECTOR |
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |