! Pwscf input file created with ciftopw.py ! Compound: Sr(AgSn)2 &control calculation = 'bands' prefix = 'SrxAgSnx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7192281998036538 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7592978781054320 celldm(5) = -0.7592978781054320 celldm(6) = 0.5185957562108643 nat = 5 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 311 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01041667 1.0 -0.00000000 0.00000000 0.02083333 1.0 -0.00000000 0.00000000 0.03125000 1.0 -0.00000000 0.00000000 0.04166667 1.0 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