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Fix: correct the typo and format error in doc (#5788)
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kirk0830 authored Dec 31, 2024
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35 changes: 18 additions & 17 deletions docs/quick_start/input.md
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Expand Up @@ -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.
Expand All @@ -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.
Expand All @@ -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
Expand Down Expand Up @@ -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
Expand All @@ -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
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