! Pwscf input file created with ciftopw.py ! Compound: NaTa3O8 &control calculation = 'bands' prefix = 'NaTa3O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7221307634560308 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5352228974036521 celldm(5) = -0.5026734900288202 celldm(6) = 0.0378963874324724 nat = 24 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-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 274 0.00000000 0.00000000 0.00000000 1.0 -0.01096823 0.01096823 0.01096823 1.0 -0.02193647 0.02193647 0.02193647 1.0 -0.03290470 0.03290470 0.03290470 1.0 -0.04387293 0.04387293 0.04387293 1.0 -0.05484117 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