! Pwscf input file created with ciftopw.py ! Compound: Na2Si4Cu2O11 &control calculation = 'bands' prefix = 'Na2Si4Cu2O11' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8076778829100011 celldm(2) = 1.2136801541425817 celldm(3) = 1.5791907514450865 celldm(4) = -0.1112954852875363 celldm(5) = -0.1267356769676760 celldm(6) = -0.1815662029414555 nat = 19 ntyp = 4 ecutwfc = 67.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 -0.40384615 0.00000000 1.0 0.00000000 -0.38461538 0.00000000 1.0 0.00000000 -0.36538462 0.00000000 1.0 0.00000000 -0.34615385 0.00000000 1.0 0.00000000 -0.32692308 0.00000000 1.0 0.00000000 -0.30769231 0.00000000 1.0 0.00000000 -0.28846154 0.00000000 1.0 0.00000000 -0.26923077 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23076923 0.00000000 1.0 0.00000000 -0.21153846 0.00000000 1.0 0.00000000 -0.19230769 0.00000000 1.0 0.00000000 -0.17307692 0.00000000 1.0 0.00000000 -0.15384615 0.00000000 1.0 0.00000000 -0.13461538 -0.00000000 1.0 0.00000000 -0.11538462 0.00000000 1.0 0.00000000 -0.09615385 0.00000000 1.0 0.00000000 -0.07692308 -0.00000000 1.0 0.00000000 -0.05769231 0.00000000 1.0 0.00000000 -0.03846154 0.00000000 1.0 0.00000000 -0.01923077 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 -0.00000000 1.0 0.03125000 0.00000000 -0.00000000 1.0 0.04687500 -0.00000000 0.00000000 1.0 0.06250000 0.00000000 -0.00000000 1.0 0.07812500 -0.00000000 -0.00000000 1.0 0.09375000 -0.00000000 0.00000000 1.0 0.10937500 0.00000000 0.00000000 1.0 0.12500000 0.00000000 -0.00000000 1.0 0.14062500 -0.00000000 0.00000000 1.0 0.15625000 -0.00000000 -0.00000000 1.0 0.17187500 -0.00000000 -0.00000000 1.0 0.18750000 -0.00000000 0.00000000 1.0 0.20312500 0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.23437500 -0.00000000 -0.00000000 1.0 0.25000000 0.00000000 -0.00000000 1.0 0.26562500 -0.00000000 0.00000000 1.0 0.28125000 -0.00000000 0.00000000 1.0 0.29687500 0.00000000 0.00000000 1.0 0.31250000 -0.00000000 -0.00000000 1.0 0.32812500 -0.00000000 -0.00000000 1.0 0.34375000 -0.00000000 -0.00000000 1.0 0.35937500 -0.00000000 0.00000000 1.0 0.37500000 -0.00000000 0.00000000 1.0 0.39062500 0.00000000 -0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.42187500 -0.00000000 -0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45312500 -0.00000000 -0.00000000 1.0 0.46875000 -0.00000000 -0.00000000 1.0 0.48437500 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48648649 -0.48648649 0.00000000 1.0 0.47297297 -0.47297297 -0.00000000 1.0 0.45945946 -0.45945946 0.00000000 1.0 0.44594595 -0.44594595 -0.00000000 1.0 0.43243243 -0.43243243 -0.00000000 1.0 0.41891892 -0.41891892 0.00000000 1.0 0.40540541 -0.40540541 0.00000000 1.0 0.39189189 -0.39189189 -0.00000000 1.0 0.37837838 -0.37837838 -0.00000000 1.0 0.36486486 -0.36486486 -0.00000000 1.0 0.35135135 -0.35135135 0.00000000 1.0 0.33783784 -0.33783784 -0.00000000 1.0 0.32432432 -0.32432432 0.00000000 1.0 0.31081081 -0.31081081 0.00000000 1.0 0.29729730 -0.29729730 -0.00000000 1.0 0.28378378 -0.28378378 0.00000000 1.0 0.27027027 -0.27027027 0.00000000 1.0 0.25675676 -0.25675676 -0.00000000 1.0 0.24324324 -0.24324324 0.00000000 1.0 0.22972973 -0.22972973 -0.00000000 1.0 0.21621622 -0.21621622 -0.00000000 1.0 0.20270270 -0.20270270 0.00000000 1.0 0.18918919 -0.18918919 0.00000000 1.0 0.17567568 -0.17567568 0.00000000 1.0 0.16216216 -0.16216216 0.00000000 1.0 0.14864865 -0.14864865 0.00000000 1.0 0.13513514 -0.13513514 -0.00000000 1.0 0.12162162 -0.12162162 0.00000000 1.0 0.10810811 -0.10810811 -0.00000000 1.0 0.09459459 -0.09459459 -0.00000000 1.0 0.08108108 -0.08108108 -0.00000000 1.0 0.06756757 -0.06756757 0.00000000 1.0 0.05405405 -0.05405405 0.00000000 1.0 0.04054054 -0.04054054 -0.00000000 1.0 0.02702703 -0.02702703 0.00000000 1.0 0.01351351 -0.01351351 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01428571 0.00000000 0.01428571 1.0 -0.02857143 0.00000000 0.02857143 1.0 -0.04285714 0.00000000 0.04285714 1.0 -0.05714286 0.00000000 0.05714286 1.0 -0.07142857 0.00000000 0.07142857 1.0 -0.08571429 0.00000000 0.08571429 1.0 -0.10000000 0.00000000 0.10000000 1.0 -0.11428571 0.00000000 0.11428571 1.0 -0.12857143 0.00000000 0.12857143 1.0 -0.14285714 0.00000000 0.14285714 1.0 -0.15714286 0.00000000 0.15714286 1.0 -0.17142857 0.00000000 0.17142857 1.0 -0.18571429 0.00000000 0.18571429 1.0 -0.20000000 0.00000000 0.20000000 1.0 -0.21428571 0.00000000 0.21428571 1.0 -0.22857143 0.00000000 0.22857143 1.0 -0.24285714 0.00000000 0.24285714 1.0 -0.25714286 0.00000000 0.25714286 1.0 -0.27142857 0.00000000 0.27142857 1.0 -0.28571429 0.00000000 0.28571429 1.0 -0.30000000 0.00000000 0.30000000 1.0 -0.31428571 0.00000000 0.31428571 1.0 -0.32857143 0.00000000 0.32857143 1.0 -0.34285714 0.00000000 0.34285714 1.0 -0.35714286 0.00000000 0.35714286 1.0 -0.37142857 0.00000000 0.37142857 1.0 -0.38571429 0.00000000 0.38571429 1.0 -0.40000000 0.00000000 0.40000000 1.0 -0.41428571 0.00000000 0.41428571 1.0 -0.42857143 0.00000000 0.42857143 1.0 -0.44285714 0.00000000 0.44285714 1.0 -0.45714286 0.00000000 0.45714286 1.0 -0.47142857 0.00000000 0.47142857 1.0 -0.48571429 0.00000000 0.48571429 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48888889 -0.48888889 0.48888889 1.0 -0.47777778 -0.47777778 0.47777778 1.0 -0.46666667 -0.46666667 0.46666667 1.0 -0.45555556 -0.45555556 0.45555556 1.0 -0.44444444 -0.44444444 0.44444444 1.0 -0.43333333 -0.43333333 0.43333333 1.0 -0.42222222 -0.42222222 0.42222222 1.0 -0.41111111 -0.41111111 0.41111111 1.0 -0.40000000 -0.40000000 0.40000000 1.0 -0.38888889 -0.38888889 0.38888889 1.0 -0.37777778 -0.37777778 0.37777778 1.0 -0.36666667 -0.36666667 0.36666667 1.0 -0.35555556 -0.35555556 0.35555556 1.0 -0.34444444 -0.34444444 0.34444444 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32222222 -0.32222222 0.32222222 1.0 -0.31111111 -0.31111111 0.31111111 1.0 -0.30000000 -0.30000000 0.30000000 1.0 -0.28888889 -0.28888889 0.28888889 1.0 -0.27777778 -0.27777778 0.27777778 1.0 -0.26666667 -0.26666667 0.26666667 1.0 -0.25555556 -0.25555556 0.25555556 1.0 -0.24444444 -0.24444444 0.24444444 1.0 -0.23333333 -0.23333333 0.23333333 1.0 -0.22222222 -0.22222222 0.22222222 1.0 -0.21111111 -0.21111111 0.21111111 1.0 -0.20000000 -0.20000000 0.20000000 1.0 -0.18888889 -0.18888889 0.18888889 1.0 -0.17777778 -0.17777778 0.17777778 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15555556 -0.15555556 0.15555556 1.0 -0.14444444 -0.14444444 0.14444444 1.0 -0.13333333 -0.13333333 0.13333333 1.0 -0.12222222 -0.12222222 0.12222222 1.0 -0.11111111 -0.11111111 0.11111111 1.0 -0.10000000 -0.10000000 0.10000000 1.0 -0.08888889 -0.08888889 0.08888889 1.0 -0.07777778 -0.07777778 0.07777778 1.0 -0.06666667 -0.06666667 0.06666667 1.0 -0.05555556 -0.05555556 0.05555556 1.0 -0.04444444 -0.04444444 0.04444444 1.0 -0.03333333 -0.03333333 0.03333333 1.0 -0.02222222 -0.02222222 0.02222222 1.0 -0.01111111 -0.01111111 0.01111111 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 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48333333 0.48333333 1.0 0.00000000 -0.46666667 0.46666667 1.0 0.00000000 -0.45000000 0.45000000 1.0 0.00000000 -0.43333333 0.43333333 1.0 0.00000000 -0.41666667 0.41666667 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38333333 0.38333333 1.0 0.00000000 -0.36666667 0.36666667 1.0 0.00000000 -0.35000000 0.35000000 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31666667 0.31666667 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28333333 0.28333333 1.0 0.00000000 -0.26666667 0.26666667 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23333333 0.23333333 1.0 0.00000000 -0.21666667 0.21666667 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18333333 0.18333333 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.15000000 0.15000000 1.0 0.00000000 -0.13333333 0.13333333 1.0 0.00000000 -0.11666667 0.11666667 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08333333 0.08333333 1.0 0.00000000 -0.06666667 0.06666667 1.0 0.00000000 -0.05000000 0.05000000 1.0 0.00000000 -0.03333333 0.03333333 1.0 0.00000000 -0.01666667 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0