! Pwscf input file created with ciftopw.py ! Compound: MoF5 &control calculation = 'bands' prefix = 'MoF5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2164614644912142 celldm(2) = 1.0000000000000000 celldm(3) = 0.6013017158269388 celldm(4) = 0.0424703125121662 celldm(5) = 0.0424703125121662 celldm(6) = -0.3729498693816719 nat = 24 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 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 ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 0.00000000 0.00000000 1.0 0.01517414 0.01517414 0.00038751 1.0 0.03034828 0.03034828 0.00077502 1.0 0.04552242 0.04552242 0.00116253 1.0 0.06069656 0.06069656 0.00155004 1.0 0.07587070 0.07587070 0.00193755 1.0 0.09104484 0.09104484 0.00232506 1.0 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