! Pwscf input file created with ciftopw.py ! Compound: CsSbO2 &control calculation = 'bands' prefix = 'CsSbO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9944418416174479 celldm(2) = 1.0000000000000000 celldm(3) = 0.8785468445807809 celldm(4) = 0.3372806545892275 celldm(5) = 0.3372806545892275 celldm(6) = -0.1852502624868591 nat = 8 ntyp = 3 ecutwfc = 80.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 279 0.00000000 0.00000000 0.00000000 1.0 0.01110403 0.01110403 0.00109984 1.0 0.02220806 0.02220806 0.00219968 1.0 0.03331208 0.03331208 0.00329952 1.0 0.04441611 0.04441611 0.00439936 1.0 0.05552014 0.05552014 0.00549919 1.0 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