! Pwscf input file created with ciftopw.py ! Compound: CsPSO2 &control calculation = 'bands' prefix = 'CsPSO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7096270983760000 celldm(2) = 1.0134892086330938 celldm(3) = 1.1061151079136688 celldm(4) = 0.0967143629657836 celldm(5) = -0.4158046603058577 celldm(6) = -0.2510558375422521 nat = 20 ntyp = 4 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 187 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47619048 0.00000000 1.0 0.00000000 -0.45238095 -0.00000000 1.0 0.00000000 -0.42857143 -0.00000000 1.0 0.00000000 -0.40476190 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