! Pwscf input file created with ciftopw.py ! Compound: Cs2Mn3Te4 &control calculation = 'bands' prefix = 'Cs2Mn3Te4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.8427390380894515 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8111041761172795 celldm(5) = -0.2625695906609556 celldm(6) = 0.0736737667782353 nat = 18 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 219 0.00000000 0.00000000 0.00000000 1.0 -0.01013736 0.01013736 0.01013736 1.0 -0.02027473 0.02027473 0.02027473 1.0 -0.03041209 0.03041209 0.03041209 1.0 -0.04054945 0.04054945 0.04054945 1.0 -0.05068681 0.05068681 0.05068681 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