! Pwscf input file created with ciftopw.py ! Compound: MoCl5 &control calculation = 'bands' prefix = 'MoCl5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4781956571859993 celldm(2) = 1.0856287454090703 celldm(3) = 1.4896279222917355 celldm(4) = -0.3160423082952716 celldm(5) = -0.0141366960380331 celldm(6) = -0.4403094629512055 nat = 12 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Cl 35.4530 Cl.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 223 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 -0.00000000 1.0 0.00000000 -0.44827586 0.00000000 1.0 0.00000000 -0.43103448 -0.00000000 1.0 0.00000000 -0.41379310 -0.00000000 1.0 0.00000000 -0.39655172 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