! Pwscf input file created with pymatgen.py ! Compound: Pb4SeBr6 &control calculation = 'bands' prefix = 'Pb4SeBr6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.9897825241498843 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8950728147092855 celldm(5) = -0.4787472257529846 celldm(6) = 0.3738200404622697 nat = 11 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 244.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 279 0.00000000 0.00000000 0.00000000 1.0 -0.00689985 0.00689985 0.00689985 1.0 -0.01379970 0.01379970 0.01379970 1.0 -0.02069954 0.02069954 0.02069954 1.0 -0.02759939 0.02759939 0.02759939 1.0 -0.03449924 0.03449924 0.03449924 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