! Pwscf input file created with ciftopw.py ! Compound: NaMgBO3 &control calculation = 'bands' prefix = 'NaMgBO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5699179975861330 celldm(2) = 1.0000000000000000 celldm(3) = 1.0916489655275714 celldm(4) = 0.0833630470946540 celldm(5) = 0.0833630470946540 celldm(6) = -0.5100303529504358 nat = 12 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.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 346 0.00000000 0.00000000 0.00000000 1.0 0.00788379 0.00788379 0.00071745 1.0 0.01576758 0.01576758 0.00143490 1.0 0.02365137 0.02365137 0.00215235 1.0 0.03153516 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