! Pwscf input file created with ciftopw.py ! Compound: Cd(Mo3Se4)2 &control calculation = 'bands' prefix = 'CdxMo3Se4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7882520299626901 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.0442945516718818 celldm(5) = -0.0442945516718818 celldm(6) = -0.0442945516718818 nat = 15 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 257 0.00000000 0.00000000 0.00000000 1.0 0.01196980 -0.01303020 0.01196980 1.0 0.02393961 -0.02606039 0.02393961 1.0 0.03590941 -0.03909059 0.03590941 1.0 0.04787921 -0.05212079 0.04787921 1.0 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