! Pwscf input file created with ciftopw.py ! Compound: YNbO4 &control calculation = 'bands' prefix = 'YNbO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3518356015124642 celldm(2) = 1.0000000000000000 celldm(3) = 0.7787066718327537 celldm(4) = 0.3572456002875561 celldm(5) = 0.3572456002875561 celldm(6) = -0.4159328645161553 nat = 12 ntyp = 3 ecutwfc = 48.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 315 0.00000000 0.00000000 0.00000000 1.0 0.00868779 0.00868779 0.00078891 1.0 0.01737558 0.01737558 0.00157782 1.0 0.02606336 0.02606336 0.00236674 1.0 0.03475115 0.03475115 0.00315565 1.0 0.04343894 0.04343894 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