! Pwscf input file created with ciftopw.py ! Compound: Ba(BSe3)2 &control calculation = 'bands' prefix = 'BaxBSe3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9185254535174625 celldm(2) = 1.0000000000000000 celldm(3) = 1.5088814622591129 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3724448445887962 nat = 18 ntyp = 3 ecutwfc = 43.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-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 250 0.00000000 0.00000000 0.00000000 1.0 0.01214378 0.01214378 0.00000000 1.0 0.02428756 0.02428756 0.00000000 1.0 0.03643134 0.03643134 0.00000000 1.0 0.04857512 0.04857512 0.00000000 1.0 0.06071889 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