! Pwscf input file created with ciftopw.py ! Compound: KBO2 &control calculation = 'bands' prefix = 'KBO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.6642736746400004 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.3518416484047014 celldm(5) = -0.3518416484047014 celldm(6) = -0.3518416484047014 nat = 24 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 216 0.00000000 0.00000000 0.00000000 1.0 0.01275399 -0.02172877 0.01275399 1.0 0.02550799 -0.04345753 0.02550799 1.0 0.03826198 -0.06518630 0.03826198 1.0 0.05101597 -0.08691506 0.05101597 1.0 0.06376997 -0.10864383 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