! Pwscf input file created with ciftopw.py ! Compound: Cs2MnTe2 &control calculation = 'bands' prefix = 'Cs2MnTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5590501337085563 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7048516209867899 celldm(5) = -0.6327861356038451 celldm(6) = 0.3376377565906349 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 239 0.00000000 0.00000000 0.00000000 1.0 -0.01130231 0.01130231 0.01130231 1.0 -0.02260461 0.02260461 0.02260461 1.0 -0.03390692 0.03390692 0.03390692 1.0 -0.04520922 0.04520922 0.04520922 1.0 -0.05651153 0.05651153 0.05651153 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