! Pwscf input file created with ciftopw.py ! Compound: Ba(BS2)2 &control calculation = 'bands' prefix = 'BaxBS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1084665636098592 celldm(2) = 1.0000000000000000 celldm(3) = 0.7074653260297392 celldm(4) = 0.1394652224078317 celldm(5) = 0.1394652224078317 celldm(6) = -0.6960198014615593 nat = 14 ntyp = 3 ecutwfc = 43.00000000 ecutrho = 325.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 265 0.00000000 0.00000000 0.00000000 1.0 0.00982693 0.00982693 0.00096959 1.0 0.01965386 0.01965386 0.00193918 1.0 0.02948079 0.02948079 0.00290878 1.0 0.03930772 0.03930772 0.00387837 1.0 0.04913465 0.04913465 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