! Pwscf input file created with ciftopw.py ! Compound: Cs2SnAs2 &control calculation = 'bands' prefix = 'Cs2SnAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9805089539633478 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7006283103053782 celldm(5) = -0.6296926858299202 celldm(6) = 0.3303209961352989 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 -0.01093783 0.01093783 0.01093783 1.0 -0.02187566 0.02187566 0.02187566 1.0 -0.03281350 0.03281350 0.03281350 1.0 -0.04375133 0.04375133 0.04375133 1.0 -0.05468916 0.05468916 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