! Pwscf input file created with ciftopw.py ! Compound: Rb2Mn3S4 &control calculation = 'bands' prefix = 'Rb2Mn3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5862261564124402 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8027616324488169 celldm(5) = -0.2745063866512028 celldm(6) = 0.0772680191000196 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 239 0.00000000 0.00000000 0.00000000 1.0 -0.00924290 0.00924290 0.00924290 1.0 -0.01848580 0.01848580 0.01848580 1.0 -0.02772870 0.02772870 0.02772870 1.0 -0.03697160 0.03697160 0.03697160 1.0 -0.04621450 0.04621450 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