! Pwscf input file created with ciftopw.py ! Compound: Ca5B3O9F &control calculation = 'bands' prefix = 'Ca5B3O9F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9983511856699359 celldm(2) = 1.0000000000000000 celldm(3) = 0.3933234744978296 celldm(4) = 0.0854016920250117 celldm(5) = 0.0854016920250117 celldm(6) = -0.5920557460077286 nat = 18 ntyp = 4 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-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 288 0.00000000 0.00000000 0.00000000 1.0 0.01256237 0.01256237 0.00042198 1.0 0.02512475 0.02512475 0.00084395 1.0 0.03768712 0.03768712 0.00126593 1.0 0.05024950 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