! Pwscf input file created with ciftopw.py ! Compound: As(IF2)3 &control calculation = 'bands' prefix = 'AsxIF2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2287518266379998 celldm(2) = 1.3554358801750250 celldm(3) = 1.7675866711544941 celldm(4) = 0.0183249313961028 celldm(5) = -0.2263113118860854 celldm(6) = -0.1796607485931923 nat = 20 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 194 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47500000 0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.42500000 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 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