! Pwscf input file created with pymatgen.py ! Compound: Ta3SBr7 &control calculation = 'bands' prefix = 'Ta3SBr7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6618302460715935 celldm(2) = 1.0000000000000000 celldm(3) = 1.2212412580428991 celldm(4) = 0.6282992821791336 celldm(5) = 0.6282992821791336 celldm(6) = 0.5216876647561106 nat = 11 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 265.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 247 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.01388889 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.06944444 0.06944444 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