! Pwscf input file created with ciftopw.py ! Compound: K2Bi8Se13 &control calculation = 'bands' prefix = 'K2Bi8Se13' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8718425797784004 celldm(2) = 2.9037833685423466 celldm(3) = 3.3051661225273672 celldm(4) = -0.0355971945588584 celldm(5) = -0.1502255891207567 celldm(6) = -0.0003490658433102 nat = 23 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 210 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 -0.38461538 0.00000000 1.0 0.00000000 -0.34615385 0.00000000 1.0 0.00000000 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