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05_rtTDDFT/11_NO_O3_TDDFT
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lines changed Original file line number Diff line number Diff line change @@ -14,7 +14,7 @@ relax_nmax 1
1414force_thr_ev 0.001
1515out_level ie
1616relax_method cg
17- out_chg 1
17+ # out_chg 1
1818#out_band 1
1919#init_chg file
2020
Original file line number Diff line number Diff line change @@ -14,7 +14,7 @@ relax_nmax 1
1414force_thr_ev 0.001
1515out_level ie
1616relax_method cg
17- out_chg 1
17+ # out_chg 1
1818#out_band 1
1919#init_chg file
2020
Original file line number Diff line number Diff line change @@ -14,7 +14,7 @@ scf_nmax 30
1414
1515ks_solver genelpa
1616basis_type lcao
17- out_chg 1
17+ # out_chg 1
1818gamma_only 0
1919md_nstep 2
2020estep_per_md 1
Original file line number Diff line number Diff line change @@ -5,7 +5,6 @@ calculation scf
55esolver_type ofdft
66ntype 1
77symmetry 1
8- out_chg 1
98pseudo_dir ../../PP_ORB/
109pseudo_rcut 16
1110
Original file line number Diff line number Diff line change @@ -15,7 +15,7 @@ scf_nmax 30
1515device gpu
1616ks_solver cusolver
1717basis_type lcao
18- out_chg 1
18+ # out_chg 1
1919gamma_only 0
2020md_nstep 2
2121
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