! Pwscf input file created with ciftopw.py ! Compound: Cs2Pt3Se4 &control calculation = 'bands' prefix = 'Cs2Pt3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8142307771999278 celldm(2) = 0.8569817739948404 celldm(3) = 0.7347490380274171 celldm(4) = 0.2177929864539166 celldm(5) = 0.5481044181325057 celldm(6) = 0.6969585867087069 nat = 9 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 433.00000000 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.01785714 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.05357143 -0.00000000 0.05357143 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.08928571 -0.00000000 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