! Pwscf input file created with ciftopw.py ! Compound: KSbO2 &control calculation = 'bands' prefix = 'KSbO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7428120674186651 celldm(2) = 1.0000000000000000 celldm(3) = 0.9827872845847803 celldm(4) = 0.3949320524236142 celldm(5) = 0.3949320524236142 celldm(6) = -0.0456371767228534 nat = 8 ntyp = 3 ecutwfc = 47.00000000 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 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 0.01037573 0.01037573 0.00071132 1.0 0.02075145 0.02075145 0.00142263 1.0 0.03112718 0.03112718 0.00213395 1.0 0.04150290 0.04150290 0.00284526 1.0 0.05187863 0.05187863 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