! Pwscf input file created with ciftopw.py ! Compound: Sr2Nb2O7 &control calculation = 'bands' prefix = 'Sr2Nb2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.5243779906411312 celldm(2) = 1.0000000000000000 celldm(3) = 0.4207472871395619 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9576059181506140 nat = 22 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.00622961 0.00622961 0.00000000 1.0 0.01245922 0.01245922 0.00000000 1.0 0.01868883 0.01868883 0.00000000 1.0 0.02491844 0.02491844 0.00000000 1.0 0.03114805 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