! Pwscf input file created with ciftopw.py ! Compound: SrAl2 &control calculation = 'bands' prefix = 'SrAl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5382938739202849 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6908652009328492 celldm(5) = -0.1619146818516667 celldm(6) = -0.1472201172154838 nat = 6 ntyp = 2 ecutwfc = 40.00000000 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 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 329 0.00000000 0.00000000 0.00000000 1.0 -0.00756946 0.00756946 0.00756946 1.0 -0.01513892 0.01513892 0.01513892 1.0 -0.02270837 0.02270837 0.02270837 1.0 -0.03027783 0.03027783 0.03027783 1.0 -0.03784729 0.03784729 0.03784729 1.0 -0.04541675 0.04541675 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