ABACUS is able to output electron wave functions in both PW and LCAO basis calculations. One only needs to do a ground-state energy calculation with one additional keyword in the INPUT file:
out_wfc_pw 1
for PW basis calculation, and
out_wfc_lcao 1
for LCAO basis calculation.
In the PW basis case, the wave function is output in a file called WAVEFUNC1.txt
. In the LCAO basis case, several LOWF_K_#.dat
files will be output in multi-k calculation and LOWF_GAMMA_S1.dat
in gamma-only calculation. One can also choose to output real-space wave function in PW basis calculation with the key word:
out_wfc_r 1
After calculation, an additional directory named wfc_realspace
will appear in the OUT.$system
directory.