! Pwscf input file created with ciftopw.py ! Compound: SrAl4O7 &control calculation = 'bands' prefix = 'SrAl4O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5505097799709553 celldm(2) = 1.0000000000000002 celldm(3) = 0.6145910795055601 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3643523341254549 nat = 24 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.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 324 0.00000000 0.00000000 0.00000000 1.0 0.01263704 0.01263704 0.00000000 1.0 0.02527409 0.02527409 0.00000000 1.0 0.03791113 0.03791113 0.00000000 1.0 0.05054817 0.05054817 0.00000000 1.0 0.06318522 0.06318522 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