You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: docs/quick_start/input.md
+18-17Lines changed: 18 additions & 17 deletions
Display the source diff
Display the rich diff
Original file line number
Diff line number
Diff line change
@@ -8,17 +8,17 @@ The `INPUT` file contains parameters that control the type of calculation as wel
8
8
9
9
Below is an example `INPUT` file with some of the most important parameters that need to be set:
10
10
11
-
```
11
+
```plaintext
12
12
INPUT_PARAMETERS
13
13
suffix MgO
14
14
ntype 2
15
15
pseudo_dir ./
16
-
orbital_dir./
17
-
ecutwfc 100 # Rydberg
18
-
scf_thr 1e-4# Rydberg
19
-
basis_type lcao
20
-
calculation scf# this is the key parameter telling abacus to do a scf calculation
21
-
out_chgTrue
16
+
orbital_dir./
17
+
ecutwfc 100 # in Rydberg
18
+
scf_thr 1e-4# Rydberg
19
+
basis_type lcao
20
+
calculation scf# this is the key parameter telling abacus to do a scf calculation
21
+
out_chgTrue
22
22
```
23
23
24
24
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:
40
40
-`ntype` : how many types of elements in the unit cell
41
41
-`pseudo_dir` : the directory where pseudopotential files are provided
42
42
-`orbital_dir` : the directory where orbital files are provided
43
-
-`ecutwfc` : the plane-wave energy cutoff for the wave function expansion (UNIT: Rydberg)
44
-
-`scf_thr` : the threshold for the convergence of charge density (UNIT: Rydberg)
43
+
-`ecutwfc` : the plane-wave energy cutoff for the wave function expansion (UNIT: Rydberg)
44
+
-`scf_thr` : the threshold for the convergence of charge density (UNIT: Rydberg)
45
45
-`basis_type` : the type of basis set for expanding the electronic wave functions
46
46
-`calculation` : the type of calculation to be performed by ABACUS
47
-
-`out_chg` : if true, output thee charge density oon real space grid
47
+
-`out_chg` : if true, output the charge density on real space grid
48
48
49
49
For a complete list of input parameters, please consult this [instruction](../advanced/input_files/input-main.md).
50
50
51
-
> **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.
51
+
> **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.
52
52
53
53
## *STRU*
54
54
55
-
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.
55
+
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.
56
56
57
57
An example of the `STRU` file is given as follows :
58
-
```
58
+
59
+
```plaintext
59
60
#This is the atom file containing all the information
60
61
#about the lattice structure.
61
62
@@ -68,7 +69,7 @@ Mg_gga_8au_100Ry_4s2p1d.orb
68
69
O_gga_8au_100Ry_2s2p1d.orb
69
70
70
71
LATTICE_CONSTANT
71
-
1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
72
+
1.8897259886 # 1.8897259886 Bohr = 1.0 Angstrom
72
73
73
74
LATTICE_VECTORS
74
75
4.25648 0.00000 0.00000
@@ -100,9 +101,10 @@ For a more detailed description of STRU file, please consult [here](../advanced/
100
101
## *KPT*
101
102
102
103
This file contains information of the kpoint grid setting for the Brillouin zone sampling.
103
-
104
+
104
105
An example of the `KPT` file is given below:
105
-
```
106
+
107
+
```plaintext
106
108
K_POINTS
107
109
0
108
110
Gamma
@@ -111,7 +113,6 @@ Gamma
111
113
112
114
> **Note:** users may choose a different name for their k-point file using keyword `kpoint_file`
113
115
114
-
115
116
For a more detailed description, please consult [here](../advanced/input_files/kpt.md).
0 commit comments