! Pwscf input file created with ciftopw.py ! Compound: Cs2MnSe2 &control calculation = 'bands' prefix = 'Cs2MnSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5665797359976388 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7093469743352540 celldm(5) = -0.6253108894987772 celldm(6) = 0.3346578638340312 nat = 10 ntyp = 3 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 -0.01049805 0.01049805 0.01049805 1.0 -0.02099609 0.02099609 0.02099609 1.0 -0.03149414 0.03149414 0.03149414 1.0 -0.04199219 0.04199219 0.04199219 1.0 -0.05249023 0.05249023 0.05249023 1.0 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