! Pwscf input file created with ciftopw.py ! Compound: MoCl3 &control calculation = 'bands' prefix = 'MoCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8588351997907271 celldm(2) = 1.0000000000000000 celldm(3) = 1.0965775909731881 celldm(4) = 0.1649625292628694 celldm(5) = 0.1649625292628694 celldm(6) = -0.4380198430332061 nat = 8 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 300 0.00000000 0.00000000 0.00000000 1.0 0.00939731 0.00939731 0.00169992 1.0 0.01879461 0.01879461 0.00339984 1.0 0.02819192 0.02819192 0.00509976 1.0 0.03758923 0.03758923 0.00679967 1.0 0.04698653 0.04698653 0.00849959 1.0 0.05638384 0.05638384 0.01019951 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