11_wfc
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These examples demonstrate how to output wave functions in G-space and real space.
For Plane-Wave (PW) Basis:
- Set `out_wfc_pw = 1`.
The wave functions will be output to a series of files named `wfs[spin]k[kpoint]_pw.txt`.
For LCAO Basis:
- Set `out_wfc_lcao = 1`.
In multi-k calculations, multiple files named `wfs[spin]k[kpoint]_nao.txt` will be generated.
In gamma-only calculations, `wfs[spin]_nao.txt` instead.
For Wave Functions in Real Space:
- Set either `out_wfc_norm` or `out_wfc_re_im` to a space-separated string of 0s and 1s.
- E.g.: `1 0 0 0 0 1 1 1 1 1 0`, or `1 4*0 5*1 0` for short.
The wave functions will be output to files named `wfi[state]s[spin]k[kpoint][re/im].cube`.
Note, it is only supported for PW basis and `get_wf` calculation under LCAO basis.