! Pwscf input file created with ciftopw.py ! Compound: Cs4Fe2S5 &control calculation = 'bands' prefix = 'Cs4Fe2S5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5098830613386998 celldm(2) = 1.1533412343878207 celldm(3) = 1.3905161298724980 celldm(4) = 0.1905862663240824 celldm(5) = 0.0845300246149746 celldm(6) = 0.1704674725146536 nat = 22 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 164 0.50000000 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 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