! Pwscf input file created with ciftopw.py ! Compound: RbS &control calculation = 'bands' prefix = 'RbS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4513661026559763 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6604137060561213 celldm(5) = -0.3597915879953312 celldm(6) = 0.0202052940514530 nat = 4 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 259.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 327 0.00000000 0.00000000 0.00000000 1.0 -0.00793369 0.00793369 0.00793369 1.0 -0.01586739 0.01586739 0.01586739 1.0 -0.02380108 0.02380108 0.02380108 1.0 -0.03173478 0.03173478 0.03173478 1.0 -0.03966847 0.03966847 0.03966847 1.0 -0.04760217 0.04760217 0.04760217 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