! Pwscf input file created with ciftopw.py ! Compound: Sr3(AlGe2)2 &control calculation = 'bands' prefix = 'Sr3xAlGe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6061586796935341 celldm(2) = 1.0000000000000000 celldm(3) = 1.3302568095861600 celldm(4) = 0.3307112116601762 celldm(5) = 0.3307112116601762 celldm(6) = 0.8053715657503275 nat = 9 ntyp = 3 ecutwfc = 40.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 317 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.00000000 1.0 0.03703704 0.03703704 -0.00000000 1.0 0.05555556 0.05555556 -0.00000000 1.0 0.07407407 0.07407407 -0.00000000 1.0 0.09259259 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