! Pwscf input file created with pymatgen.py ! Compound: HgIBr &control calculation = 'bands' prefix = 'HgIBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2485359685567108 celldm(2) = 1.0000000000000002 celldm(3) = 3.3512506792073578 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3862570515014159 nat = 6 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.00767412 0.00767412 0.00000000 1.0 0.01534823 0.01534823 0.00000000 1.0 0.02302235 0.02302235 0.00000000 1.0 0.03069647 0.03069647 0.00000000 1.0 0.03837058 0.03837058 0.00000000 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