! Pwscf input file created with ciftopw.py ! Compound: Hf(Te2Cl3)2 &control calculation = 'bands' prefix = 'HfxTe2Cl3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8047833014639973 celldm(2) = 1.0084120425029517 celldm(3) = 1.1629279811097999 celldm(4) = 0.2768115525229342 celldm(5) = 0.2468298838114248 celldm(6) = 0.0916754180158084 nat = 11 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-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 201 0.50000000 0.00000000 0.00000000 1.0 0.47916667 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.43750000 -0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.39583333 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