! Pwscf input file created with ciftopw.py ! Compound: Sr3(AlSi)2 &control calculation = 'bands' prefix = 'Sr3xAlSix2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.9091521148852486 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9172796461662819 celldm(5) = -0.8837432439996559 celldm(6) = 0.8010228901659375 nat = 7 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 263.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 0.00000000 0.00000000 0.00000000 1.0 -0.00637762 0.00637762 0.00637762 1.0 -0.01275524 0.01275524 0.01275524 1.0 -0.01913286 0.01913286 0.01913286 1.0 -0.02551048 0.02551048 0.02551048 1.0 -0.03188810 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