! Pwscf input file created with ciftopw.py ! Compound: RbNbO3 &control calculation = 'bands' prefix = 'RbNbO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6564998037900001 celldm(2) = 1.6418786692759297 celldm(3) = 1.7358121330724068 celldm(4) = -0.4051415867798629 celldm(5) = -0.0610485395348566 celldm(6) = -0.0801989243288590 nat = 20 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 212 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47619048 0.00000000 1.0 0.00000000 -0.45238095 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 0.00000000 -0.40476190 0.00000000 1.0 0.00000000 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