Outputting Dipole Moment

ABACUS can output the dipole moment by adding the keyword out_dipole in the INPUT file:

out_dipole             1

Supported Calculations

This feature is available for all types of DFT calculations that use charge density:

• KSDFT (Kohn-Sham DFT)

  • Plane wave (PW) basis

  • Linear combination of atomic orbitals (LCAO) basis

• SDFT (Stochastic DFT)

• OFDFT (Orbital-Free DFT)

• TDDFT (Time-Dependent DFT)

Input Parameters

Parameter	Type	Description	Default
out_dipole	Integer	Whether to output dipole moment	0

• out_dipole = 0: Disable dipole output

• out_dipole = 1: Enable dipole output

Output Files

When out_dipole is set to 1, ABACUS will generate files named dipole_s${spin}.txt for each spin channel in the output directory.

For spin-polarized calculation (nspin=2):

• dipole_s1.txt

• dipole_s2.txt

For non-spin-polarized calculation (nspin=1):

• dipole_s1.txt

Output Format

The dipole output file contains one line for each ionic/electronic step:

step_index dipole_x dipole_y dipole_z

• step_index: The current step number (starts from 1)

• dipole_x, dipole_y, dipole_z: The x, y, z components of the dipole moment

Example output:

1 -0.00123456 0.00234567 -0.00345678
2 -0.00123457 0.00234568 -0.00345679
...

Additional Information

During the calculation, the dipole moment is also printed in the running_*.log file, including:

• Electronic dipole moment

• Ionic dipole moment

• Total dipole moment

• Total dipole moment norm

The dipole moment calculation includes both electronic and ionic contributions. The total dipole moment is the sum of electronic and ionic dipoles.