diff --git a/docs/quick_start/input.md b/docs/quick_start/input.md index b95161227c..a133837f2b 100644 --- a/docs/quick_start/input.md +++ b/docs/quick_start/input.md @@ -8,17 +8,17 @@ The `INPUT` file contains parameters that control the type of calculation as wel Below is an example `INPUT` file with some of the most important parameters that need to be set: -``` +```plaintext INPUT_PARAMETERS suffix MgO ntype 2 pseudo_dir ./ -orbital_dir ./ -ecutwfc 100 # Rydberg -scf_thr 1e-4 # Rydberg -basis_type lcao -calculation scf # this is the key parameter telling abacus to do a scf calculation -out_chg True +orbital_dir ./ +ecutwfc 100 # in Rydberg +scf_thr 1e-4 # Rydberg +basis_type lcao +calculation scf # this is the key parameter telling abacus to do a scf calculation +out_chg True ``` The parameter list always starts with key word `INPUT_PARAMETERS`. Any content before `INPUT_PARAMETERS` will be ignored. @@ -40,22 +40,23 @@ In the above example, the meanings of the parameters are: - `ntype` : how many types of elements in the unit cell - `pseudo_dir` : the directory where pseudopotential files are provided - `orbital_dir` : the directory where orbital files are provided -- `ecutwfc` : the plane-wave energy cutoff for the wave function expansion (UNIT: Rydberg) -- `scf_thr` : the threshold for the convergence of charge density (UNIT: Rydberg) +- `ecutwfc` : the plane-wave energy cutoff for the wave function expansion (UNIT: Rydberg) +- `scf_thr` : the threshold for the convergence of charge density (UNIT: Rydberg) - `basis_type` : the type of basis set for expanding the electronic wave functions - `calculation` : the type of calculation to be performed by ABACUS -- `out_chg` : if true, output thee charge density oon real space grid +- `out_chg` : if true, output the charge density on real space grid For a complete list of input parameters, please consult this [instruction](../advanced/input_files/input-main.md). -> **Note:** Users cannot change the filename “INPUT” to other names. Boolean paramerters such as `out_chg` can be set by using `True` and `False`, `1` and `0`, or `T` and `F`. It is case insensitive so that other preferences such as `true` and `false`, `TRUE` and `FALSE`, and `t` and `f` for setting boolean values are also supported. +> **Note:** Users cannot change the filename “INPUT” to other names. Boolean paramerters such as `out_chg` can be set by using `True` and `False`, `1` and `0`, or `T` and `F`. It is case insensitive so that other preferences such as `true` and `false`, `TRUE` and `FALSE`, and `t` and `f` for setting boolean values are also supported. Specifically for the `out_chg`, `-1` option is also available, which means turn off the checkpoint of charge density in binary (always dumped in `OUT.{suffix}`, whose name ends with `CHARGE-DENSITY.restart`). Some parameters controlling the output also support a second option to control the output precision, e.g., `out_chg True 8` will output the charge density on realspace grid with 8 digits after the decimal point. ## *STRU* -The structure file contains structural information about the system, e.g., lattice constant, lattice vectors, and positions of the atoms within a unit cell. The positions can be given either in direct or Cartesian coordinates. +The structure file contains structural information about the system, e.g., lattice constant, lattice vectors, and positions of the atoms within a unit cell. The positions can be given either in direct or Cartesian coordinates. An example of the `STRU` file is given as follows : -``` + +```plaintext #This is the atom file containing all the information #about the lattice structure. @@ -68,7 +69,7 @@ Mg_gga_8au_100Ry_4s2p1d.orb O_gga_8au_100Ry_2s2p1d.orb LATTICE_CONSTANT -1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom +1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom LATTICE_VECTORS 4.25648 0.00000 0.00000 @@ -100,9 +101,10 @@ For a more detailed description of STRU file, please consult [here](../advanced/ ## *KPT* This file contains information of the kpoint grid setting for the Brillouin zone sampling. - + An example of the `KPT` file is given below: -``` + +```plaintext K_POINTS 0 Gamma @@ -111,7 +113,6 @@ Gamma > **Note:** users may choose a different name for their k-point file using keyword `kpoint_file` - For a more detailed description, please consult [here](../advanced/input_files/kpt.md). - The pseudopotential files