! Pwscf input file created with ciftopw.py ! Compound: NaV2Bi3O10 &control calculation = 'bands' prefix = 'NaV2Bi3O10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4583105409226995 celldm(2) = 1.2759156532894858 celldm(3) = 1.2903480931613642 celldm(4) = -0.3076457658835489 celldm(5) = -0.3752514286780980 celldm(6) = -0.0962105778357652 nat = 16 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 646.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 0.00000000 1.0 0.00000000 -0.44000000 0.00000000 1.0 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