! Pwscf input file created with ciftopw.py ! Compound: Na2BeB2O5 &control calculation = 'bands' prefix = 'Na2BeB2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4707710771859634 celldm(2) = 1.0000000000000000 celldm(3) = 1.7923998395525447 celldm(4) = 0.0973429081675195 celldm(5) = 0.0973429081675195 celldm(6) = -0.3276376699616500 nat = 20 ntyp = 4 ecutwfc = 81.00000000 ecutrho = 871.00000000 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 Be 9.0122 Be.rel-pbe-s-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 305 0.00000000 0.00000000 0.00000000 1.0 0.00918558 0.00918558 0.00160268 1.0 0.01837116 0.01837116 0.00320535 1.0 0.02755674 0.02755674 0.00480803 1.0 0.03674232 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