! Pwscf input file created with ciftopw.py ! Compound: Cs2As3 &control calculation = 'bands' prefix = 'Cs2As3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6828795336853126 celldm(2) = 0.9823369257011673 celldm(3) = 0.7611918726235299 celldm(4) = 0.3640261926710545 celldm(5) = 0.4035955016403457 celldm(6) = 0.7052431464178738 nat = 10 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.01612903 1.0 0.03225806 0.00000000 0.03225806 1.0 0.04838710 0.00000000 0.04838710 1.0 0.06451613 0.00000000 0.06451613 1.0 0.08064516 0.00000000 0.08064516 1.0 0.09677419 0.00000000 0.09677419 1.0 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