! Pwscf input file created with ciftopw.py ! Compound: Mg(BC)2 &control calculation = 'bands' prefix = 'MgxBCx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2480336330914605 celldm(2) = 1.6628293856269398 celldm(3) = 2.5912737564544819 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 468 0.00000000 0.00000000 0.00000000 1.0 0.00877193 -0.00000000 0.00000000 1.0 0.01754386 -0.00000000 0.00000000 1.0 0.02631579 0.00000000 0.00000000 1.0 0.03508772 -0.00000000 0.00000000 1.0 0.04385965 0.00000000 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