! Pwscf input file created with pymatgen.py ! Compound: GeS &control calculation = 'bands' prefix = 'GeS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6791545355777728 celldm(2) = 1.0000000000000002 celldm(3) = 0.6388671282492246 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7450350416012039 nat = 4 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 182.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 484 0.00000000 0.00000000 0.00000000 1.0 0.00573054 0.00573054 0.00000000 1.0 0.01146109 0.01146109 0.00000000 1.0 0.01719163 0.01719163 0.00000000 1.0 0.02292218 0.02292218 0.00000000 1.0 0.02865272 0.02865272 0.00000000 1.0 0.03438326 0.03438326 0.00000000 1.0 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