! Pwscf input file created with pymatgen.py ! Compound: MgF2 &control calculation = 'bands' prefix = 'MgF2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.0238721130491690 celldm(2) = 1.0000000000000002 celldm(3) = 1.1139706921072592 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5102043577875847 nat = 3 ntyp = 2 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 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 572 0.00000000 0.00000000 0.00000000 1.0 0.00501638 0.00501638 0.00000000 1.0 0.01003276 0.01003276 0.00000000 1.0 0.01504914 0.01504914 0.00000000 1.0 0.02006552 0.02006552 0.00000000 1.0 0.02508190 0.02508190 0.00000000 1.0 0.03009827 0.03009827 0.00000000 1.0 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