The CP2K project : input section EP

Section EP

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%EP.

parameter needed by an ep calculation. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

EPS_LIN_SOLV
EPS_LIN_SOLV
Requested convergence of the linear solver (for psi1)
This optional keyword expects a real. Default value: 1.0000000000000001E-05
ROTATE
ROTATE
If rotations from a unique set of coefficients should be used or if single molecule optimizations generate it
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
START_COEFFS
START_COEFFS 1.0 0.0 ...
Starting coefficients for roatation based ep
This optional keyword expects a list of reals
E0_ONLY
E0_ONLY
If only e0 should be calculated
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
COMP_INPUT
COMP_INPUT comp.inp
Path to the input to be used for the component of the main system
This optional keyword expects a string. Default value: comp.inp
AT_PER_MOL
at_per_mol 3
Number of atoms in each molecule (at the moment only uniform system cam be handled)
This optional keyword expects an integer. Default value: 3


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