! Pwscf input file created with ciftopw.py ! Compound: Se &control calculation = 'bands' prefix = 'Se' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7063862247052501 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.4276874497975459 celldm(5) = -0.4276874497975459 celldm(6) = -0.4276874497975459 nat = 6 ntyp = 1 ecutwfc = 23.00000000 ecutrho = 118.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 0.01061263 -0.01969040 0.01061263 1.0 0.02122526 -0.03938081 0.02122526 1.0 0.03183788 -0.05907121 0.03183788 1.0 0.04245051 -0.07876161 0.04245051 1.0 0.05306314 -0.09845201 0.05306314 1.0 0.06367577 -0.11814242 0.06367577 1.0 0.07428839 -0.13783282 0.07428839 1.0 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