! Pwscf input file created with ciftopw.py ! Compound: Hg(Mo3S4)2 &control calculation = 'bands' prefix = 'HgxMo3S4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2994009114421434 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0444846169119497 celldm(5) = -0.0444846169119497 celldm(6) = -0.0444846169119500 nat = 15 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 0.00000000 0.00000000 1.0 0.01167573 -0.01271451 0.01167573 1.0 0.02335146 -0.02542902 0.02335146 1.0 0.03502719 -0.03814354 0.03502719 1.0 0.04670293 -0.05085805 0.04670293 1.0 0.05837866 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