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/wfc.

wave function in G space

For the wave function in G space, one only needs to do a ground-state energy calculation with one additional keyword in the INPUT file: ‘out_wfc_pw’ for PW basis calculation, and ‘out_wfc_lcao’ for LCAO basis calculation. In the PW basis case, the wave function is output in a file called WAVEFUNC${k}.txt, where ${k} is the index of K point.
In the LCAO basis case, several WFC_NAO_K${k}.dat files will be output in multi-k calculation and WFC_NAO_GAMMA1.dat in gamma-only calculation.

wave function in real space

One can also choose to output real-space wave function in PW basis calculation with the key word out_wfc_r.

After calculation, an additional directory named wfc_realspace will appear in the OUT.${system} directory.

Notice: when the basis_type is lcao, only get_wf calculation is effective. An example is examples/wfc/lcao_ienvelope_Si2.