Skip to content

Commit d533ad5

Browse files
authored
Fix: update the example of vdwd3 acoording to the latest impl. (#5418)
1 parent dd862ea commit d533ad5

File tree

12 files changed

+117
-3
lines changed

12 files changed

+117
-3
lines changed
File renamed without changes.

examples/vdw/si2/INPUT2 renamed to examples/vdw/si2-vdwd2/INPUT2

Lines changed: 5 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,6 @@
1-
#INPUT file for applying D3(BJ) correction
2-
#with default VdW parameters
1+
#INPUT file for applying D2 correction
2+
#where I chose to manually set the C6 parameter
3+
#in file c6.txt
34
#in pw basis
45

56
INPUT_PARAMETERS
@@ -12,4 +13,5 @@ ecutwfc 50
1213
scf_nmax 100
1314
scf_thr 1e-6
1415
basis_type pw
15-
vdw_method d3_bj
16+
vdw_method d2
17+
vdw_C6_file c6.txt
File renamed without changes.
File renamed without changes.
File renamed without changes.
File renamed without changes.

examples/vdw/si2-vdwd3/INPUT1

Lines changed: 15 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,15 @@
1+
#INPUT file for applying D3(BJ) correction
2+
#in lcao basis
3+
4+
INPUT_PARAMETERS
5+
#Parameters (General)
6+
pseudo_dir ../../../tests/PP_ORB
7+
orbital_dir ../../../tests/PP_ORB
8+
ntype 1
9+
#Parameters (Accuracy)
10+
ecutwfc 50
11+
scf_nmax 100
12+
scf_thr 1e-6
13+
basis_type lcao
14+
vdw_method d3_bj
15+
dft_functional MGGA_X_SCAN+MGGA_C_SCAN

examples/vdw/si2-vdwd3/INPUT2

Lines changed: 15 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,15 @@
1+
#INPUT file for applying D3(BJ) correction
2+
#in pw basis
3+
4+
INPUT_PARAMETERS
5+
#Parameters (General)
6+
pseudo_dir ../../../tests/PP_ORB
7+
orbital_dir ../../../tests/PP_ORB
8+
ntype 1
9+
#Parameters (Accuracy)
10+
ecutwfc 50
11+
scf_nmax 100
12+
scf_thr 1e-6
13+
basis_type pw
14+
vdw_method d3_bj
15+
dft_functional pbe

examples/vdw/si2-vdwd3/INPUT3

Lines changed: 21 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,21 @@
1+
#INPUT file for applying D3(BJ) correction
2+
#in lcao basis. This example illustrates
3+
#the manually setting on vdw parameters
4+
5+
INPUT_PARAMETERS
6+
#Parameters (General)
7+
pseudo_dir ../../../tests/PP_ORB
8+
orbital_dir ../../../tests/PP_ORB
9+
ntype 1
10+
#Parameters (Accuracy)
11+
ecutwfc 50
12+
scf_nmax 100
13+
scf_thr 1e-6
14+
basis_type lcao
15+
vdw_method d3_bj
16+
dft_functional pbe
17+
vdw_s6 1.000
18+
vdw_s8 0.722
19+
vdw_a1 1.217
20+
vdw_a2 1.000
21+

examples/vdw/si2-vdwd3/KPT

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,4 @@
1+
K_POINTS
2+
0
3+
Gamma
4+
4 4 4 0 0 0

0 commit comments

Comments
 (0)