! Pwscf input file created with ciftopw.py ! Compound: V2Pb3O8 &control calculation = 'bands' prefix = 'V2Pb3O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5918838247976996 celldm(2) = 1.0000000000000000 celldm(3) = 1.3309583178145608 celldm(4) = 0.3734070426716723 celldm(5) = 0.3734070426716723 celldm(6) = 0.3889959668441194 nat = 13 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-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 275 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 -0.00000000 1.0 0.02631579 0.02631579 -0.00000000 1.0 0.03947368 0.03947368 -0.00000000 1.0 0.05263158 0.05263158 -0.00000000 1.0 0.06578947 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