! Pwscf input file created with ciftopw.py ! Compound: NaBO2 &control calculation = 'bands' prefix = 'NaBO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6438216405799970 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.3661764274027678 celldm(5) = -0.3661764274027678 celldm(6) = -0.3661764274027678 nat = 24 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 234 0.00000000 0.00000000 0.00000000 1.0 0.01180597 -0.02045210 0.01180597 1.0 0.02361193 -0.04090420 0.02361193 1.0 0.03541790 -0.06135630 0.03541790 1.0 0.04722386 -0.08180839 0.04722386 1.0 0.05902983 -0.10226049 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