! Pwscf input file created with ciftopw.py ! Compound: TlAg3Te2 &control calculation = 'bands' prefix = 'TlAg3Te2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2314288575253229 celldm(2) = 1.0000000000000000 celldm(3) = 0.5905615153890065 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8371446438020109 nat = 6 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 211.00000000 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 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.00716214 0.00716214 0.00000000 1.0 0.01432429 0.01432429 0.00000000 1.0 0.02148643 0.02148643 0.00000000 1.0 0.02864858 0.02864858 0.00000000 1.0 0.03581072 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