Skip to content

Commit b5b8aa2

Browse files
committed
update description for out_wfc_pw
1 parent 6a53fb1 commit b5b8aa2

File tree

1 file changed

+2
-2
lines changed

1 file changed

+2
-2
lines changed

docs/advanced/input_files/input-main.md

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1723,7 +1723,7 @@ These variables are used to control the output of properties.
17231723

17241724
- **Type**: Integer
17251725
- **Availability**: Output electronic wave functions in plane wave basis, or transform the real-space electronic wave function into plane wave basis (see get_wf option in [calculation](#calculation) with NAO basis)
1726-
- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{k}{k-point index}{s}{spin index}{g}{geometry index}{e}{electronic iteration index}{_pw} + {".txt"/".dat"}`. Here, 's' refers to spin but the label will not show up for non-spin-polarized calculations, where s1 means spin up channel while s2 means spin down channel, and 's4' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled.
1726+
- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{k}{k-point index}{s}{spin index}{g}{geometry index}{e}{electronic iteration index}{_pw} + {".txt"/".dat"}`. Here, the s index refers to spin but the label will not show up for non-spin-polarized calculations, where s1 means spin up channel while s2 means spin down channel, and s4 refers to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled. For scf or nscf calculations, g index will not appear, but the g index appears for geometry relaxation and molecular dynamics, where one can use the [out_freq_ion](#out_freq_ion) command to control. To print out the electroinc wave functions every few SCF iterations, use the [out_freq_elec](#out_freq_elec) command and the e index will appear in the file name.
17271727
- 0: no output
17281728
- 1: (txt format)
17291729
- non-gamma-only with nspin=1: `wfk1_pw.txt`, `wfk2_pw.txt`, ...;
@@ -1734,7 +1734,7 @@ These variables are used to control the output of properties.
17341734
- non-gamma-only with nspin=2: `wfk1s1_pw.dat`, `wfk1s2_pw.dat`, `wfk2s1_pw.dat`, `wfk2s2_pw.dat`, ...;
17351735
- non-gamma-only with nspin=4: `wfk1s4_pw.dat`, `wfk2s4_pw.dat`, ...;
17361736
- **Default**: 0
1737-
- **Note**: In the 3.10-LTS version, the file names are WAVEFUNC1.dat, WAVEFUNC2.dat, etc.
1737+
- **Note**: In the 3.10-LTS version, the file names are `WAVEFUNC1.dat`, `WAVEFUNC2.dat`, etc.
17381738

17391739
### out_wfc_lcao
17401740

0 commit comments

Comments
 (0)