Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
MM /
POISSON /
IMPLICIT /
DIELECTRIC
DERIVATIVE_METHOD {Keyword} |
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Preferred method for evaluating the gradient of ln(eps). [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
CD7 |
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List of valid keywords:
|
DIELECTRIC_CONSTANT {Real} |
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Dielectric constant in the bulk of the solvent. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.00000000E+001 |
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Alias names for this keyword: EPSILON |
DIELECTRIC_CORE_CORRECTION {Logical} |
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Avoid spurious values of the dielectric constant at the ionic core for pseudopotentials where the electron density goes to zero at the core (e.g. GTH). The correction is based on rho_core. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
DIELECTRIC_FUNCTION_TYPE {Keyword} |
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Preferred type for the dielectric constant function. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DENSITY_DEPENDENT |
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List of valid keywords:
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RHO_MAX {Real} |
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Upper density threshold. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
RHO_MIN {Real} |
|
Lower density threshold. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
Back to the main page of this manual or the CP2K home page | (Last update: 8.6.2023) |