! Pwscf input file created with ciftopw.py ! Compound: Ta2Se8I &control calculation = 'bands' prefix = 'Ta2Se8I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5788934656412934 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4751181604346635 celldm(5) = -0.4751181604346635 celldm(6) = -0.0497636791306722 nat = 22 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 190 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02083333 1.0 0.00000000 -0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 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