! Pwscf input file created with ciftopw.py ! Compound: CsMoO2F3 &control calculation = 'bands' prefix = 'CsMoO2F3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5642279361349463 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7776825417729116 celldm(5) = -0.6926918457594349 celldm(6) = 0.4703743875323467 nat = 14 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 287 0.00000000 0.00000000 0.00000000 1.0 -0.00872120 0.00872120 0.00872120 1.0 -0.01744239 0.01744239 0.01744239 1.0 -0.02616359 0.02616359 0.02616359 1.0 -0.03488478 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