! Pwscf input file created with ciftopw.py ! Compound: HfAg2S3 &control calculation = 'bands' prefix = 'HfAg2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5067609889143121 celldm(2) = 1.0000000000000002 celldm(3) = 1.9300897196551106 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4986079445930092 nat = 24 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hf 178.4900 Hf.rel-pbe-spn-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 248 0.00000000 0.00000000 0.00000000 1.0 0.01042634 0.01042634 0.00000000 1.0 0.02085269 0.02085269 0.00000000 1.0 0.03127903 0.03127903 0.00000000 1.0 0.04170537 0.04170537 0.00000000 1.0 0.05213171 0.05213171 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