! Pwscf input file created with ciftopw.py ! Compound: Ag3AsSe3 &control calculation = 'bands' prefix = 'Ag3AsSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5059568854061354 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.2496746938201500 celldm(5) = -0.2496746938201500 celldm(6) = -0.2496746938201500 nat = 14 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 229 0.00000000 0.00000000 0.00000000 1.0 0.01212437 -0.01817866 0.01212437 1.0 0.02424873 -0.03635733 0.02424873 1.0 0.03637310 -0.05453599 0.03637310 1.0 0.04849747 -0.07271465 0.04849747 1.0 0.06062184 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