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lines changed Original file line number Diff line number Diff line change @@ -13,8 +13,8 @@ ecutwfc 20
1313scf_nmax 50
1414
1515#Parameters (Solvation Model)
16- imp_sol 1
17- eb_k 80
18- tau 0.000010798
19- sigma_k 0.6
20- nc_k 0.00037
16+ imp_sol 1
17+ eb_k 80
18+ tau 0.000010798
19+ sigma_k 0.6
20+ nc_k 0.00037
Original file line number Diff line number Diff line change 11INPUT_PARAMETERS
2- #Parameters (General)
3- suffix autotest
4- pseudo_dir ../../PP_ORB
52
6- nbands 20
73calculation scf
84basis_type pw
9- cal_force 1
10-
11- #Parameters (Accuracy)
5+ pw_seed 1
6+ cal_force 1
7+ nbands 20
128ecutwfc 20
139scf_nmax 50
1410
1511#Parameters (Solvation Model)
16- imp_sol 1
17- eb_k 80
18- tau 0.000010798
19- sigma_k 0.6
20- nc_k 0.00037
12+ imp_sol 1
13+ eb_k 80
14+ tau 0.000010798
15+ sigma_k 0.6
16+ nc_k 0.00037
17+
2118
22- pw_seed 1
19+ #Parameters (General)
20+ suffix autotest
21+ pseudo_dir ../../PP_ORB
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