! Pwscf input file created with ciftopw.py ! Compound: Nb2O5 &control calculation = 'scf' prefix = 'Nb2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8816156020603216 celldm(2) = 1.0000000000000000 celldm(3) = 0.8156489700841175 celldm(4) = 0.2424572073348618 celldm(5) = 0.2424572073348618 celldm(6) = 0.7437483624069430 nat = 14 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-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 ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 5 0 0 0