! Pwscf input file created with ciftopw.py ! Compound: AsS &control calculation = 'bands' prefix = 'AsS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.8625811021053984 celldm(2) = 1.0000000000000002 celldm(3) = 1.0166663653326919 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7030477894513796 nat = 12 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 182.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 194 0.00000000 0.00000000 0.00000000 1.0 0.01334506 0.01334506 0.00000000 1.0 0.02669012 0.02669012 0.00000000 1.0 0.04003518 0.04003518 0.00000000 1.0 0.05338023 0.05338023 0.00000000 1.0 0.06672529 0.06672529 0.00000000 1.0 0.08007035 0.08007035 0.00000000 1.0 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