! Pwscf input file created with ciftopw.py ! Compound: Cs2Pd(ICl2)2 &control calculation = 'bands' prefix = 'Cs2PdxICl2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3835547554899925 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3873729081145525 celldm(5) = -0.3873729081145525 celldm(6) = -0.2252541837708949 nat = 9 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 545.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01612903 1.0 -0.00000000 0.00000000 0.03225806 1.0 -0.00000000 0.00000000 0.04838710 1.0 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