! Pwscf input file created with pymatgen.py ! Compound: MoSe2 &control calculation = 'bands' prefix = 'MoSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7322828336041987 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8806356123814091 celldm(5) = 0.8806356123814091 celldm(6) = 0.8806356123814092 nat = 3 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 361 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.02678571 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04464286 0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 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