! Pwscf input file created with ciftopw.py ! Compound: B2Mo3 &control calculation = 'bands' prefix = 'B2Mo3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3383559339999991 celldm(2) = 1.0000000000000000 celldm(3) = 0.5250000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 343 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01851852 0.00000000 1.0 0.00000000 0.03703704 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.07407407 0.00000000 1.0 0.00000000 0.09259259 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 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