! Pwscf input file created with ciftopw.py ! Compound: Ta6S &control calculation = 'bands' prefix = 'Ta6S' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9078333603270003 celldm(2) = 1.4307330475963851 celldm(3) = 1.4330376312543769 celldm(4) = -0.4037850565540935 celldm(5) = -0.1463259855206072 celldm(6) = -0.3284015346620989 nat = 14 ntyp = 2 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 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 ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 -0.00000000 1.0 0.00000000 -0.42307692 -0.00000000 1.0 0.00000000 -0.40384615 0.00000000 1.0 0.00000000 -0.38461538 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