! Pwscf input file created with pymatgen.py ! Compound: CuBS2 &control calculation = 'bands' prefix = 'CuBS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8116722179115872 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6113737868088104 celldm(5) = -0.6113737868088104 celldm(6) = 0.2227475736176213 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 317 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01111111 1.0 -0.00000000 0.00000000 0.02222222 1.0 -0.00000000 0.00000000 0.03333333 1.0 -0.00000000 0.00000000 0.04444444 1.0 -0.00000000 0.00000000 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