! Pwscf input file created with ciftopw.py ! Compound: HfTlCuS3 &control calculation = 'bands' prefix = 'HfTlCuS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7082179474782553 celldm(2) = 1.0000000000000000 celldm(3) = 1.3440717431939726 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8703419585944442 nat = 12 ntyp = 4 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.00581154 0.00581154 0.00000000 1.0 0.01162308 0.01162308 0.00000000 1.0 0.01743462 0.01743462 0.00000000 1.0 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