! Pwscf input file created with ciftopw.py ! Compound: K2SnSe3 &control calculation = 'bands' prefix = 'K2SnSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1373750755280003 celldm(2) = 1.0940736478711162 celldm(3) = 1.2405063291139240 celldm(4) = 0.2469990127227428 celldm(5) = 0.2706004459758637 celldm(6) = 0.3810703763502742 nat = 12 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 278.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 189 0.50000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.42000000 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 -0.00000000 1.0 0.34000000 -0.00000000 -0.00000000 1.0 0.32000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.18000000 0.00000000 -0.00000000 1.0 0.16000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 -0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.06521739 -0.00000000 1.0 0.00000000 0.08695652 0.00000000 1.0 0.00000000 0.10869565 -0.00000000 1.0 0.00000000 0.13043478 -0.00000000 1.0 0.00000000 0.15217391 -0.00000000 1.0 0.00000000 0.17391304 0.00000000 1.0 0.00000000 0.19565217 -0.00000000 1.0 0.00000000 0.21739130 -0.00000000 1.0 0.00000000 0.23913043 -0.00000000 1.0 0.00000000 0.26086957 -0.00000000 1.0 0.00000000 0.28260870 -0.00000000 1.0 0.00000000 0.30434783 -0.00000000 1.0 0.00000000 0.32608696 -0.00000000 1.0 0.00000000 0.34782609 0.00000000 1.0 0.00000000 0.36956522 -0.00000000 1.0 0.00000000 0.39130435 -0.00000000 1.0 0.00000000 0.41304348 -0.00000000 1.0 0.00000000 0.43478261 -0.00000000 1.0 0.00000000 0.45652174 -0.00000000 1.0 0.00000000 0.47826087 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48214286 0.48214286 -0.00000000 1.0 0.46428571 0.46428571 0.00000000 1.0 0.44642857 0.44642857 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.41071429 0.41071429 0.00000000 1.0 0.39285714 0.39285714 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.33928571 0.33928571 0.00000000 1.0 0.32142857 0.32142857 0.00000000 1.0 0.30357143 0.30357143 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.26785714 0.26785714 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.23214286 0.23214286 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.19642857 0.19642857 0.00000000 1.0 0.17857143 0.17857143 0.00000000 1.0 0.16071429 0.16071429 -0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.12500000 0.12500000 -0.00000000 1.0 0.10714286 0.10714286 0.00000000 1.0 0.08928571 0.08928571 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.05357143 0.05357143 -0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.01785714 0.01785714 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 0.48275862 0.00000000 0.48275862 1.0 0.46551724 0.00000000 0.46551724 1.0 0.44827586 0.00000000 0.44827586 1.0 0.43103448 0.00000000 0.43103448 1.0 0.41379310 0.00000000 0.41379310 1.0 0.39655172 0.00000000 0.39655172 1.0 0.37931034 0.00000000 0.37931034 1.0 0.36206897 0.00000000 0.36206897 1.0 0.34482759 0.00000000 0.34482759 1.0 0.32758621 0.00000000 0.32758621 1.0 0.31034483 0.00000000 0.31034483 1.0 0.29310345 -0.00000000 0.29310345 1.0 0.27586207 0.00000000 0.27586207 1.0 0.25862069 0.00000000 0.25862069 1.0 0.24137931 0.00000000 0.24137931 1.0 0.22413793 0.00000000 0.22413793 1.0 0.20689655 0.00000000 0.20689655 1.0 0.18965517 0.00000000 0.18965517 1.0 0.17241379 -0.00000000 0.17241379 1.0 0.15517241 0.00000000 0.15517241 1.0 0.13793103 0.00000000 0.13793103 1.0 0.12068966 -0.00000000 0.12068966 1.0 0.10344828 0.00000000 0.10344828 1.0 0.08620690 -0.00000000 0.08620690 1.0 0.06896552 0.00000000 0.06896552 1.0 0.05172414 0.00000000 0.05172414 1.0 0.03448276 0.00000000 0.03448276 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01785714 0.01785714 1.0 0.00000000 0.03571429 0.03571429 1.0 0.00000000 0.05357143 0.05357143 1.0 0.00000000 0.07142857 0.07142857 1.0 0.00000000 0.08928571 0.08928571 1.0 0.00000000 0.10714286 0.10714286 1.0 0.00000000 0.12500000 0.12500000 1.0 0.00000000 0.14285714 0.14285714 1.0 0.00000000 0.16071429 0.16071429 1.0 0.00000000 0.17857143 0.17857143 1.0 0.00000000 0.19642857 0.19642857 1.0 0.00000000 0.21428571 0.21428571 1.0 0.00000000 0.23214286 0.23214286 1.0 0.00000000 0.25000000 0.25000000 1.0 0.00000000 0.26785714 0.26785714 1.0 0.00000000 0.28571429 0.28571429 1.0 0.00000000 0.30357143 0.30357143 1.0 0.00000000 0.32142857 0.32142857 1.0 0.00000000 0.33928571 0.33928571 1.0 0.00000000 0.35714286 0.35714286 1.0 0.00000000 0.37500000 0.37500000 1.0 0.00000000 0.39285714 0.39285714 1.0 0.00000000 0.41071429 0.41071429 1.0 0.00000000 0.42857143 0.42857143 1.0 0.00000000 0.44642857 0.44642857 1.0 0.00000000 0.46428571 0.46428571 1.0 0.00000000 0.48214286 0.48214286 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48275862 0.48275862 0.48275862 1.0 0.46551724 0.46551724 0.46551724 1.0 0.44827586 0.44827586 0.44827586 1.0 0.43103448 0.43103448 0.43103448 1.0 0.41379310 0.41379310 0.41379310 1.0 0.39655172 0.39655172 0.39655172 1.0 0.37931034 0.37931034 0.37931034 1.0 0.36206897 0.36206897 0.36206897 1.0 0.34482759 0.34482759 0.34482759 1.0 0.32758621 0.32758621 0.32758621 1.0 0.31034483 0.31034483 0.31034483 1.0 0.29310345 0.29310345 0.29310345 1.0 0.27586207 0.27586207 0.27586207 1.0 0.25862069 0.25862069 0.25862069 1.0 0.24137931 0.24137931 0.24137931 1.0 0.22413793 0.22413793 0.22413793 1.0 0.20689655 0.20689655 0.20689655 1.0 0.18965517 0.18965517 0.18965517 1.0 0.17241379 0.17241379 0.17241379 1.0 0.15517241 0.15517241 0.15517241 1.0 0.13793103 0.13793103 0.13793103 1.0 0.12068966 0.12068966 0.12068966 1.0 0.10344828 0.10344828 0.10344828 1.0 0.08620690 0.08620690 0.08620690 1.0 0.06896552 0.06896552 0.06896552 1.0 0.05172414 0.05172414 0.05172414 1.0 0.03448276 0.03448276 0.03448276 1.0 0.01724138 0.01724138 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0