! Pwscf input file created with ciftopw.py ! Compound: Mn2B4Mo &control calculation = 'bands' prefix = 'Mn2B4Mo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9769769092930431 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.9039375622251887 celldm(5) = -0.8934535125489453 celldm(6) = 0.7973910747741338 nat = 7 ntyp = 3 ecutwfc = 80.00000000 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF 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 487 0.00000000 0.00000000 0.00000000 1.0 -0.00478839 0.00478839 0.00478839 1.0 -0.00957678 0.00957678 0.00957678 1.0 -0.01436517 0.01436517 0.01436517 1.0 -0.01915355 0.01915355 0.01915355 1.0 -0.02394194 0.02394194 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