! Pwscf input file created with ciftopw.py ! Compound: Ga2Fe2S5 &control calculation = 'bands' prefix = 'Ga2Fe2S5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 28.5264462173245619 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9707552160517080 celldm(5) = 0.9707552160517080 celldm(6) = 0.9707552160517079 nat = 9 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 240.00000000 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.03000000 0.00000000 -0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 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