! Pwscf input file created with ciftopw.py ! Compound: BH3OF4 &control calculation = 'bands' prefix = 'BH3OF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9913162556619994 celldm(2) = 1.2709121479613283 celldm(3) = 1.3350147120638924 celldm(4) = 0.1667687467161023 celldm(5) = 0.1825787350932220 celldm(6) = 0.0305385132098228 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 255 0.50000000 0.00000000 -0.00000000 1.0 0.48529412 -0.00000000 -0.00000000 1.0 0.47058824 -0.00000000 -0.00000000 1.0 0.45588235 0.00000000 0.00000000 1.0 0.44117647 0.00000000 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