! Pwscf input file created with ciftopw.py ! Compound: CsAlBr4 &control calculation = 'bands' prefix = 'CsAlBr4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2303925875655999 celldm(2) = 1.3185620949750343 celldm(3) = 1.6219191543609901 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 212 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.11904762 0.00000000 0.00000000 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