! Pwscf input file created with ciftopw.py ! Compound: Na5TaO5 &control calculation = 'bands' prefix = 'Na5TaO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3677018187564958 celldm(2) = 1.0000000000000000 celldm(3) = 1.6700110178972538 celldm(4) = 0.1511818034116807 celldm(5) = 0.1511818034116807 celldm(6) = -0.4528104522693885 nat = 22 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 270 0.00000000 0.00000000 0.00000000 1.0 0.00956001 0.00956001 0.00241367 1.0 0.01912003 0.01912003 0.00482733 1.0 0.02868004 0.02868004 0.00724100 1.0 0.03824006 0.03824006 0.00965467 1.0 0.04780007 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