! Pwscf input file created with ciftopw.py ! Compound: K2SnBr6 &control calculation = 'bands' prefix = 'K2SnBr6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0349949203029993 celldm(2) = 1.0020196580045779 celldm(3) = 1.7435854330188065 celldm(4) = 0.5721125010802782 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 278.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 183 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 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