! Pwscf input file created with ciftopw.py ! Compound: BH6N &control calculation = 'bands' prefix = 'BH6N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7901173216525290 celldm(2) = 1.0000000000000002 celldm(3) = 1.2575585315442652 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0394956300115832 nat = 16 ntyp = 3 ecutwfc = 46.00000000 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 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 428 0.00000000 0.00000000 0.00000000 1.0 0.00907552 0.00907552 0.00000000 1.0 0.01815104 0.01815104 0.00000000 1.0 0.02722656 0.02722656 0.00000000 1.0 0.03630208 0.03630208 0.00000000 1.0 0.04537759 0.04537759 0.00000000 1.0 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