! Pwscf input file created with ciftopw.py ! Compound: Cs2AgCl3 &control calculation = 'bands' prefix = 'Cs2AgCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6360477697300002 celldm(2) = 2.8862144420131290 celldm(3) = 3.0065645514223194 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 0.00000000 1.0 0.02857143 0.00000000 0.00000000 1.0 0.04285714 0.00000000 0.00000000 1.0 0.05714286 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11428571 0.00000000 0.00000000 1.0 0.12857143 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 0.00000000 0.00000000 1.0 0.17142857 0.00000000 0.00000000 1.0 0.18571429 -0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22857143 0.00000000 0.00000000 1.0 0.24285714 0.00000000 0.00000000 1.0 0.25714286 0.00000000 0.00000000 1.0 0.27142857 -0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31428571 0.00000000 0.00000000 1.0 0.32857143 0.00000000 0.00000000 1.0 0.34285714 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.37142857 -0.00000000 0.00000000 1.0 0.38571429 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41428571 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44285714 0.00000000 0.00000000 1.0 0.45714286 0.00000000 0.00000000 1.0 0.47142857 0.00000000 0.00000000 1.0 0.48571429 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.04166667 0.00000000 1.0 0.50000000 0.08333333 0.00000000 1.0 0.50000000 0.12500000 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.20833333 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.29166667 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.37500000 0.00000000 1.0 0.50000000 0.41666667 0.00000000 1.0 0.50000000 0.45833333 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.50000000 0.00000000 1.0 0.47142857 0.50000000 0.00000000 1.0 0.45714286 0.50000000 0.00000000 1.0 0.44285714 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.41428571 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38571429 0.50000000 0.00000000 1.0 0.37142857 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.34285714 0.50000000 0.00000000 1.0 0.32857143 0.50000000 0.00000000 1.0 0.31428571 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.27142857 0.50000000 0.00000000 1.0 0.25714286 0.50000000 0.00000000 1.0 0.24285714 0.50000000 0.00000000 1.0 0.22857143 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18571429 0.50000000 0.00000000 1.0 0.17142857 0.50000000 0.00000000 1.0 0.15714286 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.12857143 0.50000000 0.00000000 1.0 0.11428571 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08571429 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.05714286 0.50000000 0.00000000 1.0 0.04285714 0.50000000 0.00000000 1.0 0.02857143 0.50000000 0.00000000 1.0 0.01428571 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.45833333 0.00000000 1.0 0.00000000 0.41666667 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.29166667 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.20833333 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.04166667 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01428571 0.00000000 0.50000000 1.0 0.02857143 0.00000000 0.50000000 1.0 0.04285714 0.00000000 0.50000000 1.0 0.05714286 0.00000000 0.50000000 1.0 0.07142857 0.00000000 0.50000000 1.0 0.08571429 0.00000000 0.50000000 1.0 0.10000000 -0.00000000 0.50000000 1.0 0.11428571 0.00000000 0.50000000 1.0 0.12857143 0.00000000 0.50000000 1.0 0.14285714 -0.00000000 0.50000000 1.0 0.15714286 -0.00000000 0.50000000 1.0 0.17142857 -0.00000000 0.50000000 1.0 0.18571429 0.00000000 0.50000000 1.0 0.20000000 0.00000000 0.50000000 1.0 0.21428571 0.00000000 0.50000000 1.0 0.22857143 0.00000000 0.50000000 1.0 0.24285714 0.00000000 0.50000000 1.0 0.25714286 0.00000000 0.50000000 1.0 0.27142857 0.00000000 0.50000000 1.0 0.28571429 0.00000000 0.50000000 1.0 0.30000000 0.00000000 0.50000000 1.0 0.31428571 0.00000000 0.50000000 1.0 0.32857143 0.00000000 0.50000000 1.0 0.34285714 0.00000000 0.50000000 1.0 0.35714286 0.00000000 0.50000000 1.0 0.37142857 0.00000000 0.50000000 1.0 0.38571429 0.00000000 0.50000000 1.0 0.40000000 0.00000000 0.50000000 1.0 0.41428571 0.00000000 0.50000000 1.0 0.42857143 -0.00000000 0.50000000 1.0 0.44285714 -0.00000000 0.50000000 1.0 0.45714286 0.00000000 0.50000000 1.0 0.47142857 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.04166667 0.50000000 1.0 0.50000000 0.08333333 0.50000000 1.0 0.50000000 0.12500000 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.20833333 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.29166667 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.37500000 0.50000000 1.0 0.50000000 0.41666667 0.50000000 1.0 0.50000000 0.45833333 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.50000000 0.50000000 1.0 0.47142857 0.50000000 0.50000000 1.0 0.45714286 0.50000000 0.50000000 1.0 0.44285714 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.41428571 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38571429 0.50000000 0.50000000 1.0 0.37142857 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.34285714 0.50000000 0.50000000 1.0 0.32857143 0.50000000 0.50000000 1.0 0.31428571 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.27142857 0.50000000 0.50000000 1.0 0.25714286 0.50000000 0.50000000 1.0 0.24285714 0.50000000 0.50000000 1.0 0.22857143 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18571429 0.50000000 0.50000000 1.0 0.17142857 0.50000000 0.50000000 1.0 0.15714286 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.12857143 0.50000000 0.50000000 1.0 0.11428571 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08571429 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.05714286 0.50000000 0.50000000 1.0 0.04285714 0.50000000 0.50000000 1.0 0.02857143 0.50000000 0.50000000 1.0 0.01428571 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.45833333 0.50000000 1.0 0.00000000 0.41666667 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.29166667 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.20833333 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.08333333 0.50000000 1.0 0.00000000 0.04166667 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.04166667 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.20833333 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.45833333 1.0 0.50000000 -0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 -0.00000000 0.33333333 1.0 0.50000000 -0.00000000 0.29166667 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 -0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.04166667 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.20833333 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.29166667 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.45833333 1.0 0.50000000 0.50000000 0.50000000 1.0