! Pwscf input file created with pymatgen.py ! Compound: Ag3Sb &control calculation = 'bands' prefix = 'Ag3Sb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.6502807071100003 celldm(2) = 1.6120401337792640 celldm(3) = 1.7474916387959865 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 242.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 480 0.00000000 0.00000000 0.00000000 1.0 0.00943396 -0.00000000 0.00000000 1.0 0.01886792 -0.00000000 0.00000000 1.0 0.02830189 -0.00000000 0.00000000 1.0 0.03773585 -0.00000000 0.00000000 1.0 0.04716981 -0.00000000 0.00000000 1.0 0.05660377 -0.00000000 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