! Pwscf input file created with ciftopw.py ! Compound: AlF3 &control calculation = 'bands' prefix = 'AlF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0953636030805800 celldm(2) = 1.0000000000000002 celldm(3) = 1.0294716217237856 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4998222704203488 nat = 24 ntyp = 2 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01075396 0.01075396 0.00000000 1.0 0.02150792 0.02150792 0.00000000 1.0 0.03226189 0.03226189 0.00000000 1.0 0.04301585 0.04301585 0.00000000 1.0 0.05376981 0.05376981 0.00000000 1.0 0.06452377 0.06452377 0.00000000 1.0 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