! Pwscf input file created with ciftopw.py ! Compound: PO2 &control calculation = 'bands' prefix = 'PO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2053046128570220 celldm(2) = 1.0000000000000000 celldm(3) = 0.9917076120318794 celldm(4) = 0.0818396570690844 celldm(5) = 0.0818396570690844 celldm(6) = -0.0445123424681660 nat = 24 ntyp = 2 ecutwfc = 47.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 0.00000000 0.00000000 1.0 0.01491404 0.01491404 0.00066772 1.0 0.02982809 0.02982809 0.00133545 1.0 0.04474213 0.04474213 0.00200317 1.0 0.05965618 0.05965618 0.00267090 1.0 0.07457022 0.07457022 0.00333862 1.0 0.08948427 0.08948427 0.00400635 1.0 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