! Pwscf input file created with ciftopw.py ! Compound: NaLi2N &control calculation = 'bands' prefix = 'NaLi2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.9554001503622782 celldm(2) = 1.0000000000000002 celldm(3) = 1.2497828106909463 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4952721733268922 nat = 4 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 482 0.00000000 0.00000000 0.00000000 1.0 0.00586644 0.00586644 0.00000000 1.0 0.01173289 0.01173289 0.00000000 1.0 0.01759933 0.01759933 0.00000000 1.0 0.02346577 0.02346577 0.00000000 1.0 0.02933222 0.02933222 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