! 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) = 10.9256490426108908 celldm(2) = 1.0000000000000000 celldm(3) = 2.0592897993781265 celldm(4) = 0.0092293979925563 celldm(5) = 0.0092293979925563 celldm(6) = -0.4406725841415063 nat = 16 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 273 0.00000000 0.00000000 0.00000000 1.0 0.00964056 0.00964056 0.00018323 1.0 0.01928112 0.01928112 0.00036646 1.0 0.02892168 0.02892168 0.00054969 1.0 0.03856224 0.03856224 0.00073291 1.0 0.04820279 0.04820279 0.00091614 1.0 0.05784335 0.05784335 0.00109937 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