! Pwscf input file created with ciftopw.py ! Compound: Rb4In2S5 &control calculation = 'bands' prefix = 'Rb4In2S5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3845942282679999 celldm(2) = 1.2239884393063583 celldm(3) = 1.4250146570967557 celldm(4) = -0.2971502305602619 celldm(5) = -0.3338540123253591 celldm(6) = 0.0819385086300408 nat = 22 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 259.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 162 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47222222 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.38888889 0.00000000 1.0 0.00000000 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