! Pwscf input file created with pymatgen.py ! Compound: Al8Mo3 &control calculation = 'bands' prefix = 'Al8Mo3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3164266022968363 celldm(2) = 1.0000000000000000 celldm(3) = 2.0364942203143110 celldm(4) = 0.1693704328231083 celldm(5) = 0.1693704328231083 celldm(6) = 0.7275837227999317 nat = 11 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 Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 367 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.01428571 0.00000000 1.0 0.02857143 0.02857143 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.05714286 0.05714286 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08571429 0.08571429 0.00000000 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