! Pwscf input file created with ciftopw.py ! Compound: Tl6TeO12 &control calculation = 'bands' prefix = 'Tl6TeO12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0810063418423432 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.1380619815851593 celldm(5) = -0.1380619815851593 celldm(6) = -0.1380619815851593 nat = 19 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 262 0.00000000 0.00000000 0.00000000 1.0 0.01098358 -0.01401642 0.01098358 1.0 0.02196717 -0.02803283 0.02196717 1.0 0.03295075 -0.04204925 0.03295075 1.0 0.04393434 -0.05606566 0.04393434 1.0 0.05491792 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