! Pwscf input file created with pymatgen.py ! Compound: Na2Cl &control calculation = 'bands' prefix = 'Na2Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2933231512235839 celldm(2) = 1.0000000000000000 celldm(3) = 0.5478252521884237 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8174792578556466 nat = 6 ntyp = 2 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 510 0.00000000 0.00000000 0.00000000 1.0 0.00519068 0.00519068 0.00000000 1.0 0.01038137 0.01038137 0.00000000 1.0 0.01557205 0.01557205 0.00000000 1.0 0.02076274 0.02076274 0.00000000 1.0 0.02595342 0.02595342 0.00000000 1.0 0.03114411 0.03114411 0.00000000 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