Back to the main page of this manual | Input reference of CP2K version 4.1 (Revision svn:17462) |
EMAX_ACCURACY {Real} | |
Specify the maximum value of energy used to check the accuracy requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not satisfy the requested accuracy | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.00000000E-002 | |
Default unit: [hartree] |
EMAX_SPLINE {Real} | |
Specify the maximum value of the potential up to which splines will be constructed | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.00000000E-001 | |
Default unit: [hartree] |
EPS_SPLINE {Real} | |
Specify the threshold for the choice of the number of points used in the splines (comparing the splined value with the analytically evaluated one) | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-007 | |
Default unit: [hartree] |
NPOINTS {Integer} | |
Override the default search for an accurate spline by specifying a fixed number of spline points. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: -1 |
R0_NB {Real} | |
Specify the minimum value of the distance interval that brackets the value of emax_spline. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 4.76259488E-001 | |
Default unit: [angstrom] |
RCUT_NB {Real} | |
Cutoff radius for nonbonded interactions. This value overrides the value specified in the potential definition and is global for all potentials. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: -1.00000000E+000 | |
Default unit: [angstrom] |
UNIQUE_SPLINE {Logical} | |
For few potentials (Lennard-Jones) one global optimal spline is generated instead of different optimal splines for each kind of potential | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
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