! Pwscf input file created with ciftopw.py ! Compound: Ca2(ZnSn2)3 &control calculation = 'bands' prefix = 'Ca2xZnSn2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.0042422504145989 celldm(2) = 1.0000000000000002 celldm(3) = 0.4602185509999313 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8938652049849672 nat = 22 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 276.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 0.00977816 0.00977816 0.00000000 1.0 0.01955632 0.01955632 0.00000000 1.0 0.02933448 0.02933448 0.00000000 1.0 0.03911264 0.03911264 0.00000000 1.0 0.04889080 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