diff --git a/docs/parameters.yaml b/docs/parameters.yaml index f7816c12ca..ecfaa8906c 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -266,7 +266,7 @@ parameters: * mix: mixed precision, starting from single precision and switching to double precision when the SCF residual becomes small enough default_value: double unit: "" - availability: Used only for LCAO basis set on CPU. + availability: Used only for LCAO basis set. - name: timer_enable_nvtx category: System variables type: Boolean @@ -2811,7 +2811,18 @@ parameters: type: "Integer \\[Integer\\](optional)" description: | The first integer controls whether to output the charge density on real space grids: - * 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder OUT.{suffix} too, which can be read in NSCF calculation. + - 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder `OUT.${suffix}`. The files are named as: + - nspin = 1: `chg.cube`; + - nspin = 2: `chgs1.cube`, and `chgs2.cube`; + - nspin = 4: `chgs1.cube`, `chgs2.cube`, `chgs3.cube`, and `chgs4.cube`; + - When using the Meta-GGA functional, additional files containing the kinetic energy density are also output: + - nspin = 1: `tau.cube`; + - nspin = 2: `taus1.cube`, and `taus2.cube`; + - nspin = 4: `taus1.cube`, `taus2.cube`, `taus3.cube`, and `taus4.cube`; + - 2: On top of 1, also output the initial charge density files with a suffix name as '_ini', such as `taus1_ini.cube`, etc. + - -1: Disable the charge density auto-back-up file `{suffix}-CHARGE-DENSITY.restart`, useful for large systems. + + The second integer controls the precision of the charge density output. If not given, `3` is used as default. For restarting from this file and other high-precision calculations, `10` is recommended. In molecular dynamics simulations, the output frequency is controlled by out_freq_ion. diff --git a/source/source_io/module_parameter/read_input_item_output.cpp b/source/source_io/module_parameter/read_input_item_output.cpp index 4ffd6160cb..670540d0fa 100644 --- a/source/source_io/module_parameter/read_input_item_output.cpp +++ b/source/source_io/module_parameter/read_input_item_output.cpp @@ -71,8 +71,19 @@ void ReadInput::item_output() ", second parameter controls the precision, default is 3."; item.category = "Output information"; item.type = R"(Integer \[Integer\](optional))"; - item.description = R"(The first integer controls whether to output the charge density on real space grids: -* 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder OUT.{suffix} too, which can be read in NSCF calculation. + item.description = R"(The first integer controls whether to output the charge density on real space grids: + - 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder `OUT.${suffix}`. The files are named as: + - nspin = 1: `chg.cube`; + - nspin = 2: `chgs1.cube`, and `chgs2.cube`; + - nspin = 4: `chgs1.cube`, `chgs2.cube`, `chgs3.cube`, and `chgs4.cube`; + - When using the Meta-GGA functional, additional files containing the kinetic energy density are also output: + - nspin = 1: `tau.cube`; + - nspin = 2: `taus1.cube`, and `taus2.cube`; + - nspin = 4: `taus1.cube`, `taus2.cube`, `taus3.cube`, and `taus4.cube`; + - 2: On top of 1, also output the initial charge density files with a suffix name as '_ini', such as `taus1_ini.cube`, etc. + - -1: Disable the charge density auto-back-up file `{suffix}-CHARGE-DENSITY.restart`, useful for large systems. + +The second integer controls the precision of the charge density output. If not given, `3` is used as default. For restarting from this file and other high-precision calculations, `10` is recommended. In molecular dynamics simulations, the output frequency is controlled by out_freq_ion.