! Pwscf input file created with ciftopw.py ! Compound: KSnSO4F &control calculation = 'bands' prefix = 'KSnSO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5235490809219989 celldm(2) = 1.1667759921285670 celldm(3) = 1.1876024926205315 celldm(4) = -0.3051967292975832 celldm(5) = -0.2067165032137070 celldm(6) = -0.3405436562652770 nat = 16 ntyp = 5 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 F 18.9984 F.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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 219 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 -0.00000000 1.0 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