Extracting Wave Functions

ABACUS is able to output electron wave functions in both PW and LCAO basis calculations. One can find the examples in examples/11_wfc.

Wave Function in G-Space

To output wave functions in G-space, add one of the following keywords to the INPUT file while performing SCF calculation:

• PW basis: Set out_wfc_pw to 1. Output file format: wfs[spin]k[kpoint]_pw.txt, where [spin] is the spin channel index, and [kpoint] the k-point index.

• LCAO basis: Set out_wfc_lcao to 1.

  • Multi-k calculations: Generates multiple files wfs[spin]k[kpoint]_nao.txt.

  • Gamma-only calculations: wfs[spin]_nao.txt instead.

Wave Function in Real Space

One can also choose to output real-space wave functions with the keyword out_wfc_norm or out_wfc_re_im.

Notice: When the basis_type is lcao, only get_wf calculation is effective. An example is examples/11_wfc/lcao_ienvelope_Si2.