Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
XC /
WF_CORRELATION /
LOW_SCALING /
CPHF
ENERGY_GAP {Real} |
|
Energy gap estimate [a.u.] for preconditioning [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E-001 |
EPS_CONV {Real} |
|
Target accuracy for Z-vector euation solution. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
MAX_ITER {Integer} |
|
Maximum number of conjugate gradient iteration to be performed for one optimization. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
50 |
PRECONDITIONER {Keyword} |
|
Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FULL_ALL |
|
List of valid keywords:
|
Back to the main page of this manual or the CP2K home page | (Last update: 7.2.2023) |