! Pwscf input file created with ciftopw.py ! Compound: BaAg2SnSe4 &control calculation = 'bands' prefix = 'BaAg2SnSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5486849763638357 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4259233519507002 celldm(5) = -0.3622884552799259 celldm(6) = -0.2117881927693738 nat = 8 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-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 286 0.00000000 0.00000000 0.00000000 1.0 -0.01107902 0.01107902 0.01107902 1.0 -0.02215805 0.02215805 0.02215805 1.0 -0.03323707 0.03323707 0.03323707 1.0 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