! Pwscf input file created with ciftopw.py ! Compound: Cr5Se8 &control calculation = 'bands' prefix = 'Cr5Se8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7633941320423236 celldm(2) = 1.0000000000000000 celldm(3) = 1.2359437577582799 celldm(4) = 0.5709278069408298 celldm(5) = 0.5709278069408298 celldm(6) = 0.4399788836984971 nat = 13 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 -0.00000000 1.0 0.02631579 0.02631579 -0.00000000 1.0 0.03947368 0.03947368 0.00000000 1.0 0.05263158 0.05263158 -0.00000000 1.0 0.06578947 0.06578947 -0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 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