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update example
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-10
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3 files changed

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tests/02_NAO_Gamma/002_NO_GO_AF/INPUT

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@@ -1,9 +1,7 @@
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INPUT_PARAMETERS
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suffix autotest
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#nbands 40
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calculation scf
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ecutwfc 10
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ecutwfc 8
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scf_thr 1.0e-6
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scf_nmax 50
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out_chg 0
@@ -31,5 +29,7 @@ basis_type lcao
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gamma_only 1
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symmetry 0
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nspin 2
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB
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suffix autotest
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pseudo_dir ../../PP_ORB
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orbital_dir ../../PP_ORB

tests/02_NAO_Gamma/002_NO_GO_AF/STRU

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@@ -3,8 +3,8 @@ Fe1 1.000 Fe_ONCV_PBE-1.0.upf
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Fe2 1.000 Fe_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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Fe_gga_9au_100Ry_4s2p2d1f.orb
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Fe_gga_9au_100Ry_4s2p2d1f.orb
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Fe_gga_6au_100Ry_4s2p2d1f.orb
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Fe_gga_6au_100Ry_4s2p2d1f.orb
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LATTICE_CONSTANT
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etotref -6439.723354040379
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etotperatomref -3219.8616770202
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totaltimeref 3.75
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etotref -6242.923986554839
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etotperatomref -3121.4619932774
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totaltimeref 1.67

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