! Pwscf input file created with ciftopw.py ! Compound: Cs3Bi2 &control calculation = 'bands' prefix = 'Cs3Bi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6297242677895980 celldm(2) = 1.0000000000000000 celldm(3) = 1.4065779895277442 celldm(4) = 0.1832946447578792 celldm(5) = 0.1832946447578792 celldm(6) = -0.0237922660487205 nat = 10 ntyp = 2 ecutwfc = 80.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 0.00000000 0.00000000 1.0 0.01575420 0.01575420 0.00406172 1.0 0.03150841 0.03150841 0.00812344 1.0 0.04726261 0.04726261 0.01218516 1.0 0.06301682 0.06301682 0.01624688 1.0 0.07877102 0.07877102 0.02030860 1.0 0.09452522 0.09452522 0.02437032 1.0 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