! Pwscf input file created with ciftopw.py ! Compound: Ca8Al3 &control calculation = 'bands' prefix = 'Ca8Al3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.9221612796760006 celldm(2) = 1.0113876001687052 celldm(3) = 1.0197174188106282 celldm(4) = -0.1567792237732356 celldm(5) = -0.1930357437493059 celldm(6) = -0.4931829011339655 nat = 22 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.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 165 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47500000 0.00000000 1.0 0.00000000 -0.45000000 -0.00000000 1.0 0.00000000 -0.42500000 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35000000 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