! Pwscf input file created with ciftopw.py ! Compound: ReSe2 &control calculation = 'bands' prefix = 'ReSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4759709793779994 celldm(2) = 1.0172674946985762 celldm(3) = 1.0190851257194791 celldm(4) = -0.0317596507648634 celldm(5) = -0.2571327931546964 celldm(6) = -0.4838934549715960 nat = 12 ntyp = 2 ecutwfc = 54.00000000 ecutrho = 290.00000000 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 Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 0.00000000 1.0 0.00000000 -0.44642857 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 0.00000000 -0.41071429 0.00000000 1.0 0.00000000 -0.39285714 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