! Pwscf input file created with ciftopw.py ! Compound: BaSi6 &control calculation = 'bands' prefix = 'BaSi6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6712600555972852 celldm(2) = 1.0000000000000000 celldm(3) = 2.1185453057105939 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6854577414121005 nat = 14 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-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 306 0.00000000 0.00000000 0.00000000 1.0 0.00706322 0.00706322 0.00000000 1.0 0.01412644 0.01412644 0.00000000 1.0 0.02118967 0.02118967 0.00000000 1.0 0.02825289 0.02825289 0.00000000 1.0 0.03531611 0.03531611 0.00000000 1.0 0.04237933 0.04237933 0.00000000 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