! Pwscf input file created with ciftopw.py ! Compound: Ca3(AlSi)2 &control calculation = 'bands' prefix = 'Ca3xAlSix2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.1658941589048339 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9134286679927085 celldm(5) = -0.8867009812341052 celldm(6) = 0.8001296492268140 nat = 7 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 357 0.00000000 0.00000000 0.00000000 1.0 -0.00623864 0.00623864 0.00623864 1.0 -0.01247728 0.01247728 0.01247728 1.0 -0.01871592 0.01871592 0.01871592 1.0 -0.02495456 0.02495456 0.02495456 1.0 -0.03119321 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