Skip to content

Commit a8b6db9

Browse files
mohanchenabacus_fixer
mohanchen
and
abacus_fixer
authored
Update examples and interfaces directories (#7238)
* update examples 01 and 02 * update example 03 * update 05 * update INPUT files * update 08 example * update example 10 * updates * update * delete useless force and stress * update up to 16 * up to example 17 * update to example 20 * delete ntype * up to example 22 * update example 24 * update lr input * update vdw * up to 25 * up to example 27 * update 27 and move some interfaces * update example 36 * update README * update INPUT files * update Hefei-NAMD interface * update phonopy interface * update interface * update phonopy interface * update wanneir90 interface * update examples --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
1 parent d65fdca commit a8b6db9

625 files changed

Lines changed: 4075 additions & 36504 deletions

File tree

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

‎examples/01_bravais_lattice/01_fcc_Si/INPUT‎

Lines changed: 17 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,17 @@
1+
INPUT_PARAMETERS
2+
#Parameters (General)
3+
pseudo_dir ../../../tests/PP_ORB
4+
calculation scf
5+
#Parameters (Accuracy)
6+
ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
7+
scf_thr 1e-8
8+
scf_nmax 20
9+
basis_type pw
10+
latname fcc
11+
12+
13+
### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
14+
### So it is strongly recommended to test whether your result (such as converged SCF energies) is
15+
### converged with respect to the energy cutoff.
16+
17+

examples/01_bravais_lattice/fcc_SiO2/KPT renamed to examples/01_bravais_lattice/01_fcc_Si/KPT

File renamed without changes.

examples/01_bravais_lattice/fcc_SiO2/STRU renamed to examples/01_bravais_lattice/01_fcc_Si/STRU

File renamed without changes.

examples/01_bravais_lattice/fcc_SiO2/run.sh renamed to examples/01_bravais_lattice/01_fcc_Si/run.sh

File renamed without changes.

‎examples/01_bravais_lattice/02_hex_MoS2/INPUT‎

Lines changed: 18 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,18 @@
1+
INPUT_PARAMETERS
2+
#Parameters (General)
3+
pseudo_dir ../../../tests/PP_ORB
4+
calculation scf
5+
#Parameters (Accuracy)
6+
ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
7+
scf_thr 1e-8
8+
scf_nmax 20
9+
smearing_sigma 0.002
10+
basis_type pw
11+
latname hexagonal
12+
13+
14+
### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
15+
### So it is strongly recommended to test whether your result (such as converged SCF energies) is
16+
### converged with respect to the energy cutoff.
17+
18+

examples/01_bravais_lattice/hexagonal_MoS2/KPT renamed to examples/01_bravais_lattice/02_hex_MoS2/KPT

File renamed without changes.

examples/01_bravais_lattice/hexagonal_MoS2/STRU renamed to examples/01_bravais_lattice/02_hex_MoS2/STRU

File renamed without changes.

examples/01_bravais_lattice/hexagonal_MoS2/run.sh renamed to examples/01_bravais_lattice/02_hex_MoS2/run.sh

File renamed without changes.

‎examples/01_bravais_lattice/03_so_SnTe/INPUT‎

Lines changed: 15 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,15 @@
1+
INPUT_PARAMETERS
2+
pseudo_dir ../../../tests/PP_ORB
3+
calculation scf
4+
ecutwfc 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
5+
scf_thr 1e-08
6+
scf_nmax 100
7+
basis_type pw
8+
latname so
9+
10+
11+
### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
12+
### So it is strongly recommended to test whether your result (such as converged SCF energies) is
13+
### converged with respect to the energy cutoff.
14+
15+

examples/01_bravais_lattice/so_SnTe/KPT renamed to examples/01_bravais_lattice/03_so_SnTe/KPT

File renamed without changes.

0 commit comments

Comments
 (0)