! Pwscf input file created with pymatgen.py ! Compound: BaMgF4 &control calculation = 'bands' prefix = 'BaMgF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9038468117071510 celldm(2) = 1.0000000000000002 celldm(3) = 0.7759324320314750 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8467008393518716 nat = 12 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00644650 0.00644650 0.00000000 1.0 0.01289301 0.01289301 0.00000000 1.0 0.01933951 0.01933951 0.00000000 1.0 0.02578601 0.02578601 0.00000000 1.0 0.03223251 0.03223251 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