! Pwscf input file created with ciftopw.py ! Compound: Zr3(Al2C3)2 &control calculation = 'bands' prefix = 'Zr3xAl2C3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 31.0627697000599845 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9796268393263481 celldm(5) = 0.9796268393263481 celldm(6) = 0.9796268393263483 nat = 13 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Zr 91.2240 Zr.rel-pbe-n-nc.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 331 0.00000000 0.00000000 0.00000000 1.0 0.00909091 -0.00000000 -0.00000000 1.0 0.01818182 -0.00000000 -0.00000000 1.0 0.02727273 0.00000000 -0.00000000 1.0 0.03636364 -0.00000000 -0.00000000 1.0 0.04545455 -0.00000000 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