! Pwscf input file created with ciftopw.py ! Compound: Sr(AlCl4)2 &control calculation = 'bands' prefix = 'SrxAlCl4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2337511009669999 celldm(2) = 1.0091389404540911 celldm(3) = 1.8080822504640870 celldm(4) = 0.0744565916573049 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 263.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 176 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 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