! Pwscf input file created with ciftopw.py ! Compound: CSe2 &control calculation = 'bands' prefix = 'CSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2074691986458177 celldm(2) = 1.0000000000000000 celldm(3) = 2.0700607017941097 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1206150271936334 nat = 6 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 358 0.00000000 0.00000000 0.00000000 1.0 0.00910579 0.00910579 0.00000000 1.0 0.01821157 0.01821157 0.00000000 1.0 0.02731736 0.02731736 0.00000000 1.0 0.03642315 0.03642315 0.00000000 1.0 0.04552893 0.04552893 0.00000000 1.0 0.05463472 0.05463472 0.00000000 1.0 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