add_efield

This keyword is used to add force due to electric field on atoms in a selected group at each step during a run. The force equals to the product of the electric field and the charge of the atom as specified in model.xyz via charge:R:1.

Syntax

This keyword is used in one of the following two ways:

add_efield <group_method> <group_id> <Ex> <Ey> <Ez> # usage 1
add_efield <group_method> <group_id> <add_efield_file> # usage 2

• Electric field is applied to atoms in group group_id of group method group_method.

• In the first usage, the constant electric field with components Ex, Ey, and Ez is applied to each selected atom.

• In the second usage, a series of electric fields specified in the file add_efield_file will be periodically applied to each selected atom.

• Electric field is in units of V/Å.

Example 1

Add a constant electric field of 0.1 V/Å in the x direction on atoms in group 1 of group method 2:

add_efield 2 1 0.1 0 0

Example 2

Add electric field on atoms in group 2 of group method 0, where the file add_efield.txt contains a number of rows of 3 values specifying a sequence of electric field vectors to be periodically applied during the run:

add_efield 0 2 add_efield.txt

Note

This keyword can be used multiple times during a run.