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lines changed Original file line number Diff line number Diff line change 11INPUT_PARAMETERS
2- suffix autotest
3- #nbands 40
42
53calculation scf
6- ecutwfc 10
4+ ecutwfc 8
75scf_thr 1.0e-6
86scf_nmax 50
97out_chg 0
@@ -31,5 +29,7 @@ basis_type lcao
3129gamma_only 1
3230symmetry 0
3331nspin 2
34- pseudo_dir ../../PP_ORB
35- orbital_dir ../../PP_ORB
32+
33+ suffix autotest
34+ pseudo_dir ../../PP_ORB
35+ orbital_dir ../../PP_ORB
Original file line number Diff line number Diff line change @@ -3,8 +3,8 @@ Fe1 1.000 Fe_ONCV_PBE-1.0.upf
33Fe2 1.000 Fe_ONCV_PBE-1.0.upf
44
55NUMERICAL_ORBITAL
6- Fe_gga_9au_100Ry_4s2p2d1f .orb
7- Fe_gga_9au_100Ry_4s2p2d1f .orb
6+ Fe_gga_6au_100Ry_4s2p2d1f .orb
7+ Fe_gga_6au_100Ry_4s2p2d1f .orb
88
99LATTICE_CONSTANT
101015
Original file line number Diff line number Diff line change 1- etotref -6439.723354040379
2- etotperatomref -3219.8616770202
3- totaltimeref 3.75
1+ etotref -6242.923986554839
2+ etotperatomref -3121.4619932774
3+ totaltimeref 1.67
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