! 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) = 3.9283905682955740 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2424852435164641 celldm(5) = -0.2424852435164641 celldm(6) = -0.2424852435164641 nat = 1 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 757 0.00000000 0.00000000 0.00000000 1.0 0.00352999 -0.00524194 0.00352999 1.0 0.00705999 -0.01048387 0.00705999 1.0 0.01058998 -0.01572581 0.01058998 1.0 0.01411997 -0.02096775 0.01411997 1.0 0.01764997 -0.02620968 0.01764997 1.0 0.02117996 -0.03145162 0.02117996 1.0 0.02470995 -0.03669355 0.02470995 1.0 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