! Pwscf input file created with ciftopw.py ! Compound: Na4TiO4 &control calculation = 'bands' prefix = 'Na4TiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8960601379205251 celldm(2) = 1.0033043786459266 celldm(3) = 1.5093697425940957 celldm(4) = 0.1428202908941681 celldm(5) = 0.3173163323049533 celldm(6) = 0.3713543621443237 nat = 18 ntyp = 3 ecutwfc = 80.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.50000000 0.00000000 0.00000000 1.0 0.48387097 0.00000000 -0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.43548387 0.00000000 -0.00000000 1.0 0.41935484 0.00000000 -0.00000000 1.0 0.40322581 0.00000000 0.00000000 1.0 0.38709677 0.00000000 -0.00000000 1.0 0.37096774 -0.00000000 -0.00000000 1.0 0.35483871 0.00000000 0.00000000 1.0 0.33870968 0.00000000 -0.00000000 1.0 0.32258065 0.00000000 0.00000000 1.0 0.30645161 0.00000000 0.00000000 1.0 0.29032258 0.00000000 0.00000000 1.0 0.27419355 0.00000000 -0.00000000 1.0 0.25806452 0.00000000 -0.00000000 1.0 0.24193548 -0.00000000 -0.00000000 1.0 0.22580645 0.00000000 -0.00000000 1.0 0.20967742 0.00000000 -0.00000000 1.0 0.19354839 0.00000000 -0.00000000 1.0 0.17741935 0.00000000 0.00000000 1.0 0.16129032 0.00000000 0.00000000 1.0 0.14516129 0.00000000 -0.00000000 1.0 0.12903226 0.00000000 -0.00000000 1.0 0.11290323 0.00000000 0.00000000 1.0 0.09677419 0.00000000 -0.00000000 1.0 0.08064516 0.00000000 -0.00000000 1.0 0.06451613 -0.00000000 0.00000000 1.0 0.04838710 0.00000000 -0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01666667 0.00000000 1.0 0.00000000 0.03333333 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.06666667 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.11666667 0.00000000 1.0 0.00000000 0.13333333 0.00000000 1.0 0.00000000 0.15000000 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.18333333 -0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.21666667 0.00000000 1.0 0.00000000 0.23333333 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26666667 0.00000000 1.0 0.00000000 0.28333333 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.31666667 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.35000000 -0.00000000 1.0 0.00000000 0.36666667 -0.00000000 1.0 0.00000000 0.38333333 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.41666667 -0.00000000 1.0 0.00000000 0.43333333 0.00000000 1.0 0.00000000 0.45000000 0.00000000 1.0 0.00000000 0.46666667 0.00000000 1.0 0.00000000 0.48333333 -0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.48571429 -0.00000000 1.0 0.47142857 0.47142857 -0.00000000 1.0 0.45714286 0.45714286 -0.00000000 1.0 0.44285714 0.44285714 -0.00000000 1.0 0.42857143 0.42857143 -0.00000000 1.0 0.41428571 0.41428571 -0.00000000 1.0 0.40000000 0.40000000 -0.00000000 1.0 0.38571429 0.38571429 -0.00000000 1.0 0.37142857 0.37142857 -0.00000000 1.0 0.35714286 0.35714286 -0.00000000 1.0 0.34285714 0.34285714 -0.00000000 1.0 0.32857143 0.32857143 -0.00000000 1.0 0.31428571 0.31428571 -0.00000000 1.0 0.30000000 0.30000000 -0.00000000 1.0 0.28571429 0.28571429 -0.00000000 1.0 0.27142857 0.27142857 0.00000000 1.0 0.25714286 0.25714286 0.00000000 1.0 0.24285714 0.24285714 -0.00000000 1.0 0.22857143 0.22857143 -0.00000000 1.0 0.21428571 0.21428571 -0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.18571429 0.18571429 0.00000000 1.0 0.17142857 0.17142857 -0.00000000 1.0 0.15714286 0.15714286 -0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.12857143 0.12857143 0.00000000 1.0 0.11428571 0.11428571 0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.08571429 0.08571429 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.05714286 0.05714286 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.02857143 0.02857143 -0.00000000 1.0 0.01428571 0.01428571 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 0.00000000 0.45312500 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 0.00000000 0.28125000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.18750000 -0.00000000 0.18750000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 0.00000000 0.14062500 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10937500 0.00000000 0.10937500 1.0 0.09375000 0.00000000 0.09375000 1.0 0.07812500 -0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 0.00000000 0.04687500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.01562500 -0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01428571 0.01428571 1.0 0.00000000 0.02857143 0.02857143 1.0 0.00000000 0.04285714 0.04285714 1.0 0.00000000 0.05714286 0.05714286 1.0 0.00000000 0.07142857 0.07142857 1.0 0.00000000 0.08571429 0.08571429 1.0 0.00000000 0.10000000 0.10000000 1.0 0.00000000 0.11428571 0.11428571 1.0 0.00000000 0.12857143 0.12857143 1.0 0.00000000 0.14285714 0.14285714 1.0 0.00000000 0.15714286 0.15714286 1.0 0.00000000 0.17142857 0.17142857 1.0 0.00000000 0.18571429 0.18571429 1.0 0.00000000 0.20000000 0.20000000 1.0 0.00000000 0.21428571 0.21428571 1.0 0.00000000 0.22857143 0.22857143 1.0 0.00000000 0.24285714 0.24285714 1.0 0.00000000 0.25714286 0.25714286 1.0 0.00000000 0.27142857 0.27142857 1.0 0.00000000 0.28571429 0.28571429 1.0 0.00000000 0.30000000 0.30000000 1.0 0.00000000 0.31428571 0.31428571 1.0 0.00000000 0.32857143 0.32857143 1.0 0.00000000 0.34285714 0.34285714 1.0 0.00000000 0.35714286 0.35714286 1.0 0.00000000 0.37142857 0.37142857 1.0 0.00000000 0.38571429 0.38571429 1.0 0.00000000 0.40000000 0.40000000 1.0 0.00000000 0.41428571 0.41428571 1.0 0.00000000 0.42857143 0.42857143 1.0 0.00000000 0.44285714 0.44285714 1.0 0.00000000 0.45714286 0.45714286 1.0 0.00000000 0.47142857 0.47142857 1.0 0.00000000 0.48571429 0.48571429 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0