! Pwscf input file created with pymatgen.py ! Compound: MgCl2 &control calculation = 'bands' prefix = 'MgCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4970929170759995 celldm(2) = 1.1004273504273505 celldm(3) = 1.2595332018408942 celldm(4) = -0.3825221791399653 celldm(5) = -0.2339544635322056 celldm(6) = 0.0880250533245034 nat = 6 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 Cl 35.4530 Cl.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 214 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 -0.40384615 0.00000000 1.0 0.00000000 -0.38461538 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