! Pwscf input file created with ciftopw.py ! Compound: MnGa6 &control calculation = 'bands' prefix = 'MnGa6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8681410855407155 celldm(2) = 1.0000000000000002 celldm(3) = 1.5833511835741596 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0151992571876094 nat = 14 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.01368095 0.01368095 0.00000000 1.0 0.02736190 0.02736190 0.00000000 1.0 0.04104285 0.04104285 0.00000000 1.0 0.05472379 0.05472379 0.00000000 1.0 0.06840474 0.06840474 0.00000000 1.0 0.08208569 0.08208569 0.00000000 1.0 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