! Pwscf input file created with ciftopw.py ! Compound: BaYAgTe3 &control calculation = 'bands' prefix = 'BaYAgTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.6605153928513889 celldm(2) = 1.0000000000000002 celldm(3) = 1.4611992305365709 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8334665076123632 nat = 12 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 258.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.00699250 0.00699250 0.00000000 1.0 0.01398500 0.01398500 0.00000000 1.0 0.02097750 0.02097750 0.00000000 1.0 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