! Pwscf input file created with ciftopw.py ! Compound: Rb2SnAs2 &control calculation = 'bands' prefix = 'Rb2SnAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.3389231170179201 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6776779353040943 celldm(5) = -0.6283795588771167 celldm(6) = 0.3060574941812113 nat = 10 ntyp = 3 ecutwfc = 48.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-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 253 0.00000000 0.00000000 0.00000000 1.0 -0.01074819 0.01074819 0.01074819 1.0 -0.02149638 0.02149638 0.02149638 1.0 -0.03224457 0.03224457 0.03224457 1.0 -0.04299276 0.04299276 0.04299276 1.0 -0.05374095 0.05374095 0.05374095 1.0 -0.06448914 0.06448914 0.06448914 1.0 -0.07523733 0.07523733 0.07523733 1.0 -0.08598552 0.08598552 0.08598552 1.0 -0.09673371 0.09673371 0.09673371 1.0 -0.10748191 0.10748191 0.10748191 1.0 -0.11823010 0.11823010 0.11823010 1.0 -0.12897829 0.12897829 0.12897829 1.0 -0.13972648 0.13972648 0.13972648 1.0 -0.15047467 0.15047467 0.15047467 1.0 -0.16122286 0.16122286 0.16122286 1.0 -0.17197105 0.17197105 0.17197105 1.0 -0.18271924 0.18271924 0.18271924 1.0 -0.19346743 0.19346743 0.19346743 1.0 -0.20421562 0.20421562 0.20421562 1.0 -0.21496381 0.21496381 0.21496381 1.0 -0.22571200 0.22571200 0.22571200 1.0 -0.23646019 0.23646019 0.23646019 1.0 -0.24720838 0.24720838 0.24720838 1.0 -0.25795657 0.25795657 0.25795657 1.0 -0.26870476 0.26870476 0.26870476 1.0 -0.27945295 0.27945295 0.27945295 1.0 -0.29020114 0.29020114 0.29020114 1.0 -0.30094934 0.30094934 0.30094934 1.0 -0.31169753 0.31169753 0.31169753 1.0 -0.31169753 0.31169753 0.31169753 1.0 -0.30051840 0.30051840 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