! Pwscf input file created with ciftopw.py ! Compound: Ag2TeS3 &control calculation = 'bands' prefix = 'Ag2TeS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6697840540011963 celldm(2) = 1.0000000000000000 celldm(3) = 1.1474277676252829 celldm(4) = 0.2092902834364968 celldm(5) = 0.2092902834364968 celldm(6) = -0.4882322851646189 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 182.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te_MT_PBE.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 0.00000000 0.00000000 1.0 0.01018088 0.01018088 0.00244489 1.0 0.02036176 0.02036176 0.00488978 1.0 0.03054264 0.03054264 0.00733468 1.0 0.04072352 0.04072352 0.00977957 1.0 0.05090440 0.05090440 0.01222446 1.0 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