! Pwscf input file created with ciftopw.py ! Compound: NaAlH4 &control calculation = 'bands' prefix = 'NaAlH4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6332705188073078 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7180685541229861 celldm(5) = -0.7180685541229861 celldm(6) = 0.4361371082459725 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01111111 1.0 0.00000000 0.00000000 0.02222222 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.04444444 1.0 0.00000000 0.00000000 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