! Pwscf input file created with ciftopw.py ! Compound: K2Sn(AuS2)2 &control calculation = 'bands' prefix = 'K2SnxAuS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8214558835459993 celldm(2) = 1.1227782335247469 celldm(3) = 1.2455564670494941 celldm(4) = 0.3090169943749475 celldm(5) = 0.1360614003964806 celldm(6) = 0.3700710631921981 nat = 18 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 424.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 180 0.50000000 -0.00000000 -0.00000000 1.0 0.47916667 -0.00000000 -0.00000000 1.0 0.45833333 -0.00000000 -0.00000000 1.0 0.43750000 0.00000000 -0.00000000 1.0 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