! Pwscf input file created with ciftopw.py ! Compound: K3(NiO2)2 &control calculation = 'bands' prefix = 'K3xNiO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2726728418379842 celldm(2) = 1.0000000000000002 celldm(3) = 1.9425817166654327 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3827307551741407 nat = 18 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 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 0.00951588 0.00951588 0.00000000 1.0 0.01903175 0.01903175 0.00000000 1.0 0.02854763 0.02854763 0.00000000 1.0 0.03806350 0.03806350 0.00000000 1.0 0.04757938 0.04757938 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