! Pwscf input file created with ciftopw.py ! Compound: YCl &control calculation = 'bands' prefix = 'YCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8150029388747733 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9207879986630171 celldm(5) = 0.9207879986630171 celldm(6) = 0.9207879986630171 nat = 4 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 258.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 311 0.00000000 0.00000000 0.00000000 1.0 0.01020408 0.00000000 0.00000000 1.0 0.02040816 0.00000000 0.00000000 1.0 0.03061224 0.00000000 0.00000000 1.0 0.04081633 0.00000000 0.00000000 1.0 0.05102041 0.00000000 0.00000000 1.0 0.06122449 0.00000000 0.00000000 1.0 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