! Pwscf input file created with ciftopw.py ! Compound: S &control calculation = 'bands' prefix = 'S' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1068014382681532 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4256167551166474 celldm(5) = -0.4256167551166474 celldm(6) = -0.4256167551166474 nat = 6 ntyp = 1 ecutwfc = 40.00000000 ecutrho = 182.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 286 0.00000000 0.00000000 0.00000000 1.0 0.01031545 -0.01909631 0.01031545 1.0 0.02063091 -0.03819262 0.02063091 1.0 0.03094636 -0.05728894 0.03094636 1.0 0.04126181 -0.07638525 0.04126181 1.0 0.05157726 -0.09548156 0.05157726 1.0 0.06189272 -0.11457787 0.06189272 1.0 0.07220817 -0.13367418 0.07220817 1.0 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