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Original file line number Diff line number Diff line change 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
56INPUT_PARAMETERS
@@ -12,4 +13,5 @@ ecutwfc 50
1213scf_nmax 100
1314scf_thr 1e-6
1415basis_type pw
15- vdw_method d3_bj
16+ vdw_method d2
17+ vdw_C6_file c6.txt
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Original file line number Diff line number Diff line change 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
Original file line number Diff line number Diff line change 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
Original file line number Diff line number Diff line change 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+
Original file line number Diff line number Diff line change 1+ K_POINTS
2+ 0
3+ Gamma
4+ 4 4 4 0 0 0
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