Skip to content

Latest commit

 

History

History
27 lines (17 loc) · 888 Bytes

wavefunction.md

File metadata and controls

27 lines (17 loc) · 888 Bytes

Wave functions

back to main page

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.

back to top