! Pwscf input file created with ciftopw.py ! Compound: Sr(ZnSn)2 &control calculation = 'bands' prefix = 'SrxZnSnx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.6912277686087993 celldm(2) = 1.0071969038093580 celldm(3) = 2.4735823621499393 celldm(4) = 0.0094595434621325 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 276.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-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 242 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01465055 0.50034036 1.0 0.00000000 0.02930110 0.50068072 1.0 0.00000000 0.04395165 0.50102107 1.0 0.00000000 0.05860220 0.50136143 1.0 0.00000000 0.07325275 0.50170179 1.0 0.00000000 0.08790330 0.50204215 1.0 0.00000000 0.10255385 0.50238251 1.0 0.00000000 0.11720440 0.50272286 1.0 0.00000000 0.13185495 0.50306322 1.0 0.00000000 0.14650550 0.50340358 1.0 0.00000000 0.16115605 0.50374394 1.0 0.00000000 0.17580660 0.50408430 1.0 0.00000000 0.19045715 0.50442466 1.0 0.00000000 0.20510770 0.50476501 1.0 0.00000000 0.21975825 0.50510537 1.0 0.00000000 0.23440880 0.50544573 1.0 0.00000000 0.24905935 0.50578609 1.0 0.00000000 0.26370990 0.50612645 1.0 0.00000000 0.27836045 0.50646680 1.0 0.00000000 0.29301100 0.50680716 1.0 0.00000000 0.30766155 0.50714752 1.0 0.00000000 0.32231210 0.50748788 1.0 0.00000000 0.33696265 0.50782824 1.0 0.00000000 0.35161320 0.50816859 1.0 0.00000000 0.36626375 0.50850895 1.0 0.00000000 0.38091430 0.50884931 1.0 0.00000000 0.39556485 0.50918967 1.0 0.00000000 0.41021540 0.50953003 1.0 0.00000000 0.42486595 0.50987039 1.0 0.00000000 0.43951650 0.51021074 1.0 0.00000000 0.45416705 0.51055110 1.0 0.00000000 0.46881760 0.51089146 1.0 0.00000000 0.48346815 0.51123182 1.0 0.00000000 0.49811870 0.51157218 1.0 0.00000000 0.49811870 0.51157218 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01428571 0.50000000 0.50000000 1.0 0.02857143 0.50000000 0.50000000 1.0 0.04285714 0.50000000 0.50000000 1.0 0.05714286 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08571429 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.11428571 0.50000000 0.50000000 1.0 0.12857143 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.15714286 0.50000000 0.50000000 1.0 0.17142857 0.50000000 0.50000000 1.0 0.18571429 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.22857143 0.50000000 0.50000000 1.0 0.24285714 0.50000000 0.50000000 1.0 0.25714286 0.50000000 0.50000000 1.0 0.27142857 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.31428571 0.50000000 0.50000000 1.0 0.32857143 0.50000000 0.50000000 1.0 0.34285714 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.37142857 0.50000000 0.50000000 1.0 0.38571429 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.41428571 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44285714 0.50000000 0.50000000 1.0 0.45714286 0.50000000 0.50000000 1.0 0.47142857 0.50000000 0.50000000 1.0 0.48571429 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50188130 0.48842782 1.0 0.50000000 0.50188130 0.48842782 1.0 0.50000000 0.50174692 0.45354012 1.0 0.50000000 0.50161254 0.41865242 1.0 0.50000000 0.50147817 0.38376472 1.0 0.50000000 0.50134379 0.34887702 1.0 0.50000000 0.50120941 0.31398932 1.0 0.50000000 0.50107503 0.27910161 1.0 0.50000000 0.50094065 0.24421391 1.0 0.50000000 0.50080627 0.20932621 1.0 0.50000000 0.50067189 0.17443851 1.0 0.50000000 0.50053751 0.13955081 1.0 0.50000000 0.50040314 0.10466311 1.0 0.50000000 0.50026876 0.06977540 1.0 0.50000000 0.50013438 0.03488770 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 0.50013438 0.03488770 1.0 0.00000000 0.50026876 0.06977540 1.0 0.00000000 0.50040314 0.10466311 1.0 0.00000000 0.50053751 0.13955081 1.0 0.00000000 0.50067189 0.17443851 1.0 0.00000000 0.50080627 0.20932621 1.0 0.00000000 0.50094065 0.24421391 1.0 0.00000000 0.50107503 0.27910161 1.0 0.00000000 0.50120941 0.31398932 1.0 0.00000000 0.50134379 0.34887702 1.0 0.00000000 0.50147817 0.38376472 1.0 0.00000000 0.50161254 0.41865242 1.0 0.00000000 0.50174692 0.45354012 1.0 0.00000000 0.50188130 0.48842782 1.0 0.50000000 0.49811870 0.51157218 1.0 0.50000000 0.48346815 0.51123182 1.0 0.50000000 0.46881760 0.51089146 1.0 0.50000000 0.45416705 0.51055110 1.0 0.50000000 0.43951650 0.51021074 1.0 0.50000000 0.42486595 0.50987039 1.0 0.50000000 0.41021540 0.50953003 1.0 0.50000000 0.39556485 0.50918967 1.0 0.50000000 0.38091430 0.50884931 1.0 0.50000000 0.36626375 0.50850895 1.0 0.50000000 0.35161320 0.50816859 1.0 0.50000000 0.33696265 0.50782824 1.0 0.50000000 0.32231210 0.50748788 1.0 0.50000000 0.30766155 0.50714752 1.0 0.50000000 0.29301100 0.50680716 1.0 0.50000000 0.27836045 0.50646680 1.0 0.50000000 0.26370990 0.50612645 1.0 0.50000000 0.24905935 0.50578609 1.0 0.50000000 0.23440880 0.50544573 1.0 0.50000000 0.21975825 0.50510537 1.0 0.50000000 0.20510770 0.50476501 1.0 0.50000000 0.19045715 0.50442466 1.0 0.50000000 0.17580660 0.50408430 1.0 0.50000000 0.16115605 0.50374394 1.0 0.50000000 0.14650550 0.50340358 1.0 0.50000000 0.13185495 0.50306322 1.0 0.50000000 0.11720440 0.50272286 1.0 0.50000000 0.10255385 0.50238251 1.0 0.50000000 0.08790330 0.50204215 1.0 0.50000000 0.07325275 0.50170179 1.0 0.50000000 0.05860220 0.50136143 1.0 0.50000000 0.04395165 0.50102107 1.0 0.50000000 0.02930110 0.50068072 1.0 0.50000000 0.01465055 0.50034036 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46428571 1.0 0.50000000 0.00000000 0.42857143 1.0 0.50000000 0.00000000 0.39285714 1.0 0.50000000 0.00000000 0.35714286 1.0 0.50000000 0.00000000 0.32142857 1.0 0.50000000 0.00000000 0.28571429 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21428571 1.0 0.50000000 0.00000000 0.17857143 1.0 0.50000000 0.00000000 0.14285714 1.0 0.50000000 0.00000000 0.10714286 1.0 0.50000000 0.00000000 0.07142857 1.0 0.50000000 0.00000000 0.03571429 1.0 0.50000000 0.00000000 0.00000000 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