! Pwscf input file created with ciftopw.py ! Compound: AlCl3 &control calculation = 'bands' prefix = 'AlCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1681907447126818 celldm(2) = 1.0000000000000000 celldm(3) = 1.0402790967616924 celldm(4) = 0.1566891414259868 celldm(5) = 0.1566891414259868 celldm(6) = -0.4993148958853042 nat = 8 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 Cl 35.4530 Cl.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 302 0.00000000 0.00000000 0.00000000 1.0 0.00901313 0.00901313 0.00146914 1.0 0.01802625 0.01802625 0.00293829 1.0 0.02703938 0.02703938 0.00440743 1.0 0.03605250 0.03605250 0.00587657 1.0 0.04506563 0.04506563 0.00734572 1.0 0.05407875 0.05407875 0.00881486 1.0 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