! Pwscf input file created with pymatgen.py ! Compound: HfTe5 &control calculation = 'bands' prefix = 'HfTe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2041610868029693 celldm(2) = 1.0000000000000002 celldm(3) = 1.8265104108883639 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8604268468825966 nat = 12 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.00625013 0.00625013 0.00000000 1.0 0.01250026 0.01250026 0.00000000 1.0 0.01875039 0.01875039 0.00000000 1.0 0.02500051 0.02500051 0.00000000 1.0 0.03125064 0.03125064 0.00000000 1.0 0.03750077 0.03750077 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