! Pwscf input file created with ciftopw.py ! Compound: AsI5F6 &control calculation = 'bands' prefix = 'AsI5F6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.1685751461638674 celldm(2) = 1.0000000000000000 celldm(3) = 0.7795553287496603 celldm(4) = 0.3071323694993972 celldm(5) = 0.3071323694993972 celldm(6) = -0.5133782768454693 nat = 24 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 206 0.00000000 0.00000000 0.00000000 1.0 0.01389290 0.01389290 0.00361778 1.0 0.02778579 0.02778579 0.00723556 1.0 0.04167869 0.04167869 0.01085334 1.0 0.05557159 0.05557159 0.01447112 1.0 0.06946449 0.06946449 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