! Pwscf input file created with ciftopw.py ! Compound: Hf(Al2Fe)4 &control calculation = 'bands' prefix = 'HfxAl2Fex4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4582756671255108 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1392361522541666 celldm(5) = -0.1392361522541666 celldm(6) = -0.7215276954916667 nat = 13 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-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 263 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01923077 1.0 -0.00000000 0.00000000 0.03846154 1.0 -0.00000000 0.00000000 0.05769231 1.0 -0.00000000 0.00000000 0.07692308 1.0 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