! Pwscf input file created with ciftopw.py ! Compound: AgAsSe2 &control calculation = 'bands' prefix = 'AgAsSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5271041252237776 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.8504379040115247 celldm(5) = 0.8504379040115247 celldm(6) = 0.8504379040115245 nat = 4 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 184.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.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 311 0.00000000 0.00000000 0.00000000 1.0 0.01063830 -0.00000000 -0.00000000 1.0 0.02127660 -0.00000000 -0.00000000 1.0 0.03191489 -0.00000000 -0.00000000 1.0 0.04255319 -0.00000000 -0.00000000 1.0 0.05319149 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