! Pwscf input file created with ciftopw.py ! Compound: Li2FeBr4 &control calculation = 'bands' prefix = 'Li2FeBr4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6541022005008355 celldm(2) = 1.0000000000000002 celldm(3) = 0.5710498536238389 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3331744172275759 nat = 7 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 358 0.00000000 0.00000000 0.00000000 1.0 0.01209822 0.01209822 0.00000000 1.0 0.02419643 0.02419643 0.00000000 1.0 0.03629465 0.03629465 0.00000000 1.0 0.04839286 0.04839286 0.00000000 1.0 0.06049108 0.06049108 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