! Pwscf input file created with ciftopw.py ! Compound: Na4Sr(SiO3)3 &control calculation = 'bands' prefix = 'Na4SrxSiO3x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5439418345969393 celldm(2) = 1.0000000000000000 celldm(3) = 0.9805710696518254 celldm(4) = 0.3270061889349216 celldm(5) = 0.3270061889349216 celldm(6) = -0.3397970412219329 nat = 17 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.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 278 0.00000000 0.00000000 0.00000000 1.0 0.01097563 0.01097563 0.00351783 1.0 0.02195126 0.02195126 0.00703566 1.0 0.03292688 0.03292688 0.01055349 1.0 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