! Pwscf input file created with ciftopw.py ! Compound: MnTl(VS2)4 &control calculation = 'bands' prefix = 'MnTlxVS2x4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7997714416480193 celldm(2) = 1.0000000000000000 celldm(3) = 0.9578116495349480 celldm(4) = 0.2373831732846663 celldm(5) = 0.2373831732846663 celldm(6) = 0.9310630637522487 nat = 14 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 646.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 358 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.10526316 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