! Pwscf input file created with ciftopw.py ! Compound: AlFeF5 &control calculation = 'bands' prefix = 'AlFeF5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7426719287966499 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7619452122076852 celldm(5) = -0.2762058287949514 celldm(6) = 0.0381510410026362 nat = 7 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-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 406 0.00000000 0.00000000 0.00000000 1.0 -0.00558776 0.00558776 0.00558776 1.0 -0.01117551 0.01117551 0.01117551 1.0 -0.01676327 0.01676327 0.01676327 1.0 -0.02235103 0.02235103 0.02235103 1.0 -0.02793878 0.02793878 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