! Pwscf input file created with ciftopw.py ! Compound: Hf3Tl2(CuSe4)2 &control calculation = 'bands' prefix = 'Hf3Tl2xCuSe4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0028872069956360 celldm(2) = 1.0000000000000000 celldm(3) = 1.9230745020781770 celldm(4) = 0.3869029741706099 celldm(5) = 0.3869029741706099 celldm(6) = 0.8694060358055650 nat = 15 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 -0.00000000 1.0 0.04166667 0.04166667 -0.00000000 1.0 0.06250000 0.06250000 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