! Pwscf input file created with ciftopw.py ! Compound: CsAuSe3 &control calculation = 'bands' prefix = 'CsAuSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.3968663162013506 celldm(2) = 1.0000000000000000 celldm(3) = 1.0042667080660825 celldm(4) = 0.1605565739655483 celldm(5) = 0.1605565739655483 celldm(6) = -0.6379373086846856 nat = 10 ntyp = 3 ecutwfc = 80.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.00953944 0.00953944 0.00153815 1.0 0.01907887 0.01907887 0.00307631 1.0 0.02861831 0.02861831 0.00461446 1.0 0.03815775 0.03815775 0.00615262 1.0 0.04769719 0.04769719 0.00769077 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