! 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) = 8.0468540080092641 celldm(2) = 1.0000000000000002 celldm(3) = 1.7183268203636435 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0053138117080119 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 388 0.00000000 0.00000000 0.00000000 1.0 0.00938410 0.00938410 0.00000000 1.0 0.01876819 0.01876819 0.00000000 1.0 0.02815229 0.02815229 0.00000000 1.0 0.03753639 0.03753639 0.00000000 1.0 0.04692048 0.04692048 0.00000000 1.0 0.05630458 0.05630458 0.00000000 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