| Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
PARAMETERSAUTO_RMT {Integer} |
|
| Scale muffin-tin radii automatically. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
AW_CUTOFF {Real} |
|
| Cutoff for augmented plane-waves in a.u.^-1 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.00000000E+000 |
CORE_RELATIVITY {Keyword} |
|
| Type of core-states relativity in full-potential LAPW case. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DIRAC |
|
List of valid keywords:
|
ELECTRONIC_STRUCTURE_METHOD {Keyword} |
|
| Electronic structure method. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
PSEUDOPOTENTIAL |
|
List of valid keywords:
|
ENERGY_TOL {Real} |
|
| Tolerance in total energy change. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
GAMMA_POINT {Logical} |
|
| gamma point calculations | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
GK_CUTOFF {Real} |
|
| Cutoff for |G+k| plane-waves in a.u.^-1 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.00000000E+000 |
HUBBARD_CORRECTION {Logical} |
|
| set the parameters for hubbard correction. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
LMAX_APW {Integer} |
|
| Maximum l for APW functions. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
LMAX_POT {Integer} |
|
| Maximum l for potential. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
LMAX_RHO {Integer} |
|
| Maximum l for density. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
MOLECULE {Logical} |
|
| True if this is a molecule calculation. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
NGRIDK {Integer} {Integer} {Integer} |
|
| Regular k-point grid for the SCF ground state. | |
| This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
1 1 1 |
NUM_DFT_ITER {Integer} |
|
| Number of SCF iterations. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
100 |
NUM_FV_STATES {Integer} |
|
| Number of first-variational states. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
NUM_MAG_DIMS {Integer} |
|
| Number of dimensions of the magnetization and effective magnetic field (0 , 1 or 3). | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
POTENTIAL_TOL {Real} |
|
| Tolerance in potential RMS change. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
PW_CUTOFF {Real} |
|
| Cutoff for plane-waves (for density and potential expansion) in a.u.^-1 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+001 |
REDUCE_AUX_BF {Real} |
|
| Reduction of the auxiliary magnetic field at each SCF step. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
SHIFTK {Integer} {Integer} {Integer} |
|
| Shift in the k-point grid. | |
| This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
0 0 0 |
SMEARING_WIDTH {Real} |
|
| Smearing function width. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
SPIN_ORBIT {Logical} |
|
| include spin orbit coupling (imply full non colinear magnetism) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
USE_SYMMETRY {Logical} |
|
| use symmetries for reducing the brillouin zone and G vectors | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
VALENCE_RELATIVITY {Keyword} |
|
| Type of valence states relativity in full-potential LAPW case. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ZORA |
|
List of valid keywords:
|
VDW_FUNCTIONALS {Keyword} |
|
| Van der functionals (see libvdwxc documentation). Note that they can be used with some subsets of xc_functionals. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
XC_FUNC_VDWDF |
|
List of valid keywords:
|
| List of XC functionals (see libxc documentation for a list of functional) We will retrieve this info from the host code if possible | |
| This keyword cannot be repeated and it expects |
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