! Pwscf input file created with ciftopw.py ! Compound: NaYO2 &control calculation = 'bands' prefix = 'NaYO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9358696463283387 celldm(2) = 1.0000000000000000 celldm(3) = 0.8046235363878548 celldm(4) = 0.2424093104753115 celldm(5) = 0.2424093104753115 celldm(6) = -0.5970935136162586 nat = 16 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 285 0.00000000 0.00000000 0.00000000 1.0 0.00920790 0.00920790 0.00179599 1.0 0.01841581 0.01841581 0.00359197 1.0 0.02762371 0.02762371 0.00538796 1.0 0.03683161 0.03683161 0.00718394 1.0 0.04603952 0.04603952 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