! Pwscf input file created with ciftopw.py ! Compound: Cs2O2 &control calculation = 'bands' prefix = 'Cs2O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1997018452406678 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6794009378178930 celldm(5) = -0.2903982655160021 celldm(6) = -0.0302007966661045 nat = 4 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 369 0.00000000 0.00000000 0.00000000 1.0 -0.00678869 0.00678869 0.00678869 1.0 -0.01357738 0.01357738 0.01357738 1.0 -0.02036607 0.02036607 0.02036607 1.0 -0.02715475 0.02715475 0.02715475 1.0 -0.03394344 0.03394344 0.03394344 1.0 -0.04073213 0.04073213 0.04073213 1.0 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