! Pwscf input file created with ciftopw.py ! Compound: KLiO &control calculation = 'bands' prefix = 'KLiO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1443411621106279 celldm(2) = 1.0000000000000002 celldm(3) = 1.1953828718522703 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2886440198627664 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 332 0.00000000 0.00000000 0.00000000 1.0 0.00994884 0.00994884 0.00000000 1.0 0.01989768 0.01989768 0.00000000 1.0 0.02984652 0.02984652 0.00000000 1.0 0.03979536 0.03979536 0.00000000 1.0 0.04974420 0.04974420 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