! Pwscf input file created with ciftopw.py ! Compound: KO2 &control calculation = 'bands' prefix = 'KO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3653036338496349 celldm(2) = 1.0000000000000000 celldm(3) = 1.7124679683134367 celldm(4) = 0.4177271501519435 celldm(5) = 0.4177271501519435 celldm(6) = 0.5843703006808967 nat = 6 ntyp = 2 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 O 15.9994 O.rel-pbe-n-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 369 0.00000000 0.00000000 0.00000000 1.0 0.01086957 0.01086957 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.03260870 0.03260870 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.05434783 0.05434783 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 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