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docs/advanced/input_files/input-main.md

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- **Type**: Integer
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- **Availability**: Numerical atomic orbital basis
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- **Description**: Whether to output the electronci wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{s}{spin index}{k(optinal)}{k-point index}{g(optional)}{geometry index1}{_nao} + {".txt"/".dat"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and 's12' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled. In addition, if 'gamma_only' is set to 0, then the optinoal k-point sampling index appears with the k-point index attached to the electronic wave function file names. Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optinal 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the wave functions accumulate during ionic steps.
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- **Description**: Whether to output the electronic wavefunction coefficients into files and store them in the folder `OUT.${suffix}`. The files are named as `wf{s}{spin index}{k(optinal)}{k-point index}{g(optional)}{geometry index1}{_nao} + {".txt"/".dat"}`. Here, 's' refers to spin, where s1 means spin up channel while s2 means spin down channel, and 's12' refer to spinor wave functions that contains both spin channels with spin-orbital coupling or noncollinear calculations enabled. In addition, if 'gamma_only' is set to 0, then the optinoal k-point sampling index appears with the k-point index attached to the electronic wave function file names. Finally, if [out_app_flag](#out_app_flag) is set to false, the file name contains the optinal 'g' index for each ionic step that may have different geometries, and if [out_app_flag](#out_app_flag) is set to true, the wave functions accumulate during ionic steps.
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- 0: no output
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- 1: (txt format)
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- gamma-only: `wfs1_nao.txt` or `wfs2_nao.txt`, ...;
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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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suffix autotest
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calculation scf
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nbands 6
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symmetry 0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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nbands 6
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symmetry 0
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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gamma_only 0
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#Parameters (2.Iteration)
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ecutwfc 10
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scf_thr 1e-4
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scf_nmax 100
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ecutwfc 10
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scf_thr 1e-4
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scf_nmax 100
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out_chg 1
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dft_functional scan
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dft_functional scan
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#Parameters (3.Basis)
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basis_type lcao
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basis_type lcao
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.002
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smearing_method gauss
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smearing_sigma 0.002
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#Parameters (5.Mixing)
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mixing_type broyden
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mixing_beta 0.7
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mixing_type broyden
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mixing_beta 0.7
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mixing_gg0 0.0

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