! Pwscf input file created with ciftopw.py ! Compound: RbCr3S5 &control calculation = 'bands' prefix = 'RbCr3S5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.5998959519813205 celldm(2) = 1.0000000000000000 celldm(3) = 1.2312751275499179 celldm(4) = 0.5327983613367749 celldm(5) = 0.5327983613367749 celldm(6) = 0.9368481239269387 nat = 18 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 335 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.07500000 0.07500000 0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.12500000 0.12500000 0.00000000 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