! Pwscf input file created with ciftopw.py ! Compound: CsC2N5 &control calculation = 'bands' prefix = 'CsC2N5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0487532539171145 celldm(2) = 1.0000000000000000 celldm(3) = 1.0112810261950274 celldm(4) = 0.3032044346528222 celldm(5) = 0.3032044346528222 celldm(6) = -0.2781086823688840 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 327.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 258 0.00000000 0.00000000 0.00000000 1.0 0.01222509 0.01222509 0.00374852 1.0 0.02445019 0.02445019 0.00749704 1.0 0.03667528 0.03667528 0.01124556 1.0 0.04890038 0.04890038 0.01499407 1.0 0.06112547 0.06112547 0.01874259 1.0 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