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2、加电场需要手动加关键词
electric_field
Purpose
The electric_field keyword allows you to specify the value of the external electric field used in the calculation. The field is described in terms of three cartesian components.
Syntax
electric_field value_in_X value_in_Y value_in_Z
command keyword values default meaning
electric_field real real real 0.0 0.0 0.0 The x, y and z components of the electric field applied to the system.
Example
This example is for electric field with strength 0.05 a.u. applied in the Z direction only:
electric_field 0.000 0.000 0.0500