! Pwscf input file created with ciftopw.py ! Compound: AlAgO2 &control calculation = 'bands' prefix = 'AlAgO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1574661634738987 celldm(2) = 1.0103253892950830 celldm(3) = 1.2986177001358117 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 47.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 340 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.05000000 -0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.08333333 -0.00000000 0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.11666667 -0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.15000000 -0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.18333333 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.23333333 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.28333333 -0.00000000 0.00000000 1.0 0.30000000 -0.00000000 0.00000000 1.0 0.31666667 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.38333333 -0.00000000 0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46666667 -0.00000000 0.00000000 1.0 0.48333333 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01724138 0.00000000 1.0 0.50000000 0.03448276 0.00000000 1.0 0.50000000 0.05172414 0.00000000 1.0 0.50000000 0.06896552 0.00000000 1.0 0.50000000 0.08620690 0.00000000 1.0 0.50000000 0.10344828 0.00000000 1.0 0.50000000 0.12068966 0.00000000 1.0 0.50000000 0.13793103 0.00000000 1.0 0.50000000 0.15517241 0.00000000 1.0 0.50000000 0.17241379 0.00000000 1.0 0.50000000 0.18965517 0.00000000 1.0 0.50000000 0.20689655 0.00000000 1.0 0.50000000 0.22413793 0.00000000 1.0 0.50000000 0.24137931 0.00000000 1.0 0.50000000 0.25862069 0.00000000 1.0 0.50000000 0.27586207 0.00000000 1.0 0.50000000 0.29310345 0.00000000 1.0 0.50000000 0.31034483 0.00000000 1.0 0.50000000 0.32758621 0.00000000 1.0 0.50000000 0.34482759 0.00000000 1.0 0.50000000 0.36206897 0.00000000 1.0 0.50000000 0.37931034 0.00000000 1.0 0.50000000 0.39655172 0.00000000 1.0 0.50000000 0.41379310 0.00000000 1.0 0.50000000 0.43103448 0.00000000 1.0 0.50000000 0.44827586 0.00000000 1.0 0.50000000 0.46551724 0.00000000 1.0 0.50000000 0.48275862 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48333333 0.50000000 0.00000000 1.0 0.46666667 0.50000000 0.00000000 1.0 0.45000000 0.50000000 0.00000000 1.0 0.43333333 0.50000000 0.00000000 1.0 0.41666667 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.38333333 0.50000000 0.00000000 1.0 0.36666667 0.50000000 0.00000000 1.0 0.35000000 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31666667 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.28333333 0.50000000 0.00000000 1.0 0.26666667 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.23333333 0.50000000 0.00000000 1.0 0.21666667 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.18333333 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15000000 0.50000000 0.00000000 1.0 0.13333333 0.50000000 0.00000000 1.0 0.11666667 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.08333333 0.50000000 0.00000000 1.0 0.06666667 0.50000000 0.00000000 1.0 0.05000000 0.50000000 0.00000000 1.0 0.03333333 0.50000000 0.00000000 1.0 0.01666667 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48275862 0.00000000 1.0 0.00000000 0.46551724 0.00000000 1.0 0.00000000 0.44827586 0.00000000 1.0 0.00000000 0.43103448 0.00000000 1.0 0.00000000 0.41379310 0.00000000 1.0 0.00000000 0.39655172 0.00000000 1.0 0.00000000 0.37931034 0.00000000 1.0 0.00000000 0.36206897 0.00000000 1.0 0.00000000 0.34482759 0.00000000 1.0 0.00000000 0.32758621 0.00000000 1.0 0.00000000 0.31034483 0.00000000 1.0 0.00000000 0.29310345 0.00000000 1.0 0.00000000 0.27586207 0.00000000 1.0 0.00000000 0.25862069 0.00000000 1.0 0.00000000 0.24137931 0.00000000 1.0 0.00000000 0.22413793 0.00000000 1.0 0.00000000 0.20689655 0.00000000 1.0 0.00000000 0.18965517 0.00000000 1.0 0.00000000 0.17241379 0.00000000 1.0 0.00000000 0.15517241 0.00000000 1.0 0.00000000 0.13793103 0.00000000 1.0 0.00000000 0.12068966 0.00000000 1.0 0.00000000 0.10344828 0.00000000 1.0 0.00000000 0.08620690 0.00000000 1.0 0.00000000 0.06896552 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02173913 1.0 -0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 -0.00000000 0.00000000 0.08695652 1.0 -0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 -0.00000000 0.15217391 1.0 -0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 -0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 -0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 -0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 -0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01666667 0.00000000 0.50000000 1.0 0.03333333 -0.00000000 0.50000000 1.0 0.05000000 -0.00000000 0.50000000 1.0 0.06666667 -0.00000000 0.50000000 1.0 0.08333333 0.00000000 0.50000000 1.0 0.10000000 -0.00000000 0.50000000 1.0 0.11666667 -0.00000000 0.50000000 1.0 0.13333333 -0.00000000 0.50000000 1.0 0.15000000 -0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18333333 -0.00000000 0.50000000 1.0 0.20000000 -0.00000000 0.50000000 1.0 0.21666667 -0.00000000 0.50000000 1.0 0.23333333 -0.00000000 0.50000000 1.0 0.25000000 -0.00000000 0.50000000 1.0 0.26666667 -0.00000000 0.50000000 1.0 0.28333333 -0.00000000 0.50000000 1.0 0.30000000 -0.00000000 0.50000000 1.0 0.31666667 -0.00000000 0.50000000 1.0 0.33333333 -0.00000000 0.50000000 1.0 0.35000000 -0.00000000 0.50000000 1.0 0.36666667 -0.00000000 0.50000000 1.0 0.38333333 -0.00000000 0.50000000 1.0 0.40000000 -0.00000000 0.50000000 1.0 0.41666667 -0.00000000 0.50000000 1.0 0.43333333 0.00000000 0.50000000 1.0 0.45000000 -0.00000000 0.50000000 1.0 0.46666667 -0.00000000 0.50000000 1.0 0.48333333 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01724138 0.50000000 1.0 0.50000000 0.03448276 0.50000000 1.0 0.50000000 0.05172414 0.50000000 1.0 0.50000000 0.06896552 0.50000000 1.0 0.50000000 0.08620690 0.50000000 1.0 0.50000000 0.10344828 0.50000000 1.0 0.50000000 0.12068966 0.50000000 1.0 0.50000000 0.13793103 0.50000000 1.0 0.50000000 0.15517241 0.50000000 1.0 0.50000000 0.17241379 0.50000000 1.0 0.50000000 0.18965517 0.50000000 1.0 0.50000000 0.20689655 0.50000000 1.0 0.50000000 0.22413793 0.50000000 1.0 0.50000000 0.24137931 0.50000000 1.0 0.50000000 0.25862069 0.50000000 1.0 0.50000000 0.27586207 0.50000000 1.0 0.50000000 0.29310345 0.50000000 1.0 0.50000000 0.31034483 0.50000000 1.0 0.50000000 0.32758621 0.50000000 1.0 0.50000000 0.34482759 0.50000000 1.0 0.50000000 0.36206897 0.50000000 1.0 0.50000000 0.37931034 0.50000000 1.0 0.50000000 0.39655172 0.50000000 1.0 0.50000000 0.41379310 0.50000000 1.0 0.50000000 0.43103448 0.50000000 1.0 0.50000000 0.44827586 0.50000000 1.0 0.50000000 0.46551724 0.50000000 1.0 0.50000000 0.48275862 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48333333 0.50000000 0.50000000 1.0 0.46666667 0.50000000 0.50000000 1.0 0.45000000 0.50000000 0.50000000 1.0 0.43333333 0.50000000 0.50000000 1.0 0.41666667 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.38333333 0.50000000 0.50000000 1.0 0.36666667 0.50000000 0.50000000 1.0 0.35000000 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31666667 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.28333333 0.50000000 0.50000000 1.0 0.26666667 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.23333333 0.50000000 0.50000000 1.0 0.21666667 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.18333333 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15000000 0.50000000 0.50000000 1.0 0.13333333 0.50000000 0.50000000 1.0 0.11666667 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.08333333 0.50000000 0.50000000 1.0 0.06666667 0.50000000 0.50000000 1.0 0.05000000 0.50000000 0.50000000 1.0 0.03333333 0.50000000 0.50000000 1.0 0.01666667 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48275862 0.50000000 1.0 0.00000000 0.46551724 0.50000000 1.0 0.00000000 0.44827586 0.50000000 1.0 0.00000000 0.43103448 0.50000000 1.0 0.00000000 0.41379310 0.50000000 1.0 0.00000000 0.39655172 0.50000000 1.0 0.00000000 0.37931034 0.50000000 1.0 0.00000000 0.36206897 0.50000000 1.0 0.00000000 0.34482759 0.50000000 1.0 0.00000000 0.32758621 0.50000000 1.0 0.00000000 0.31034483 0.50000000 1.0 0.00000000 0.29310345 0.50000000 1.0 0.00000000 0.27586207 0.50000000 1.0 0.00000000 0.25862069 0.50000000 1.0 0.00000000 0.24137931 0.50000000 1.0 0.00000000 0.22413793 0.50000000 1.0 0.00000000 0.20689655 0.50000000 1.0 0.00000000 0.18965517 0.50000000 1.0 0.00000000 0.17241379 0.50000000 1.0 0.00000000 0.15517241 0.50000000 1.0 0.00000000 0.13793103 0.50000000 1.0 0.00000000 0.12068966 0.50000000 1.0 0.00000000 0.10344828 0.50000000 1.0 0.00000000 0.08620690 0.50000000 1.0 0.00000000 0.06896552 0.50000000 1.0 0.00000000 0.05172414 0.50000000 1.0 0.00000000 0.03448276 0.50000000 1.0 0.00000000 0.01724138 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02173913 1.0 -0.00000000 0.50000000 0.04347826 1.0 0.00000000 0.50000000 0.06521739 1.0 -0.00000000 0.50000000 0.08695652 1.0 -0.00000000 0.50000000 0.10869565 1.0 0.00000000 0.50000000 0.13043478 1.0 0.00000000 0.50000000 0.15217391 1.0 -0.00000000 0.50000000 0.17391304 1.0 0.00000000 0.50000000 0.19565217 1.0 -0.00000000 0.50000000 0.21739130 1.0 0.00000000 0.50000000 0.23913043 1.0 0.00000000 0.50000000 0.26086957 1.0 0.00000000 0.50000000 0.28260870 1.0 0.00000000 0.50000000 0.30434783 1.0 0.00000000 0.50000000 0.32608696 1.0 -0.00000000 0.50000000 0.34782609 1.0 0.00000000 0.50000000 0.36956522 1.0 0.00000000 0.50000000 0.39130435 1.0 0.00000000 0.50000000 0.41304348 1.0 -0.00000000 0.50000000 0.43478261 1.0 0.00000000 0.50000000 0.45652174 1.0 0.00000000 0.50000000 0.47826087 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47826087 1.0 0.50000000 0.00000000 0.45652174 1.0 0.50000000 0.00000000 0.43478261 1.0 0.50000000 -0.00000000 0.41304348 1.0 0.50000000 -0.00000000 0.39130435 1.0 0.50000000 0.00000000 0.36956522 1.0 0.50000000 0.00000000 0.34782609 1.0 0.50000000 -0.00000000 0.32608696 1.0 0.50000000 -0.00000000 0.30434783 1.0 0.50000000 -0.00000000 0.28260870 1.0 0.50000000 -0.00000000 0.26086957 1.0 0.50000000 -0.00000000 0.23913043 1.0 0.50000000 -0.00000000 0.21739130 1.0 0.50000000 0.00000000 0.19565217 1.0 0.50000000 -0.00000000 0.17391304 1.0 0.50000000 -0.00000000 0.15217391 1.0 0.50000000 -0.00000000 0.13043478 1.0 0.50000000 -0.00000000 0.10869565 1.0 0.50000000 -0.00000000 0.08695652 1.0 0.50000000 -0.00000000 0.06521739 1.0 0.50000000 0.00000000 0.04347826 1.0 0.50000000 0.00000000 0.02173913 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02173913 1.0 0.50000000 0.50000000 0.04347826 1.0 0.50000000 0.50000000 0.06521739 1.0 0.50000000 0.50000000 0.08695652 1.0 0.50000000 0.50000000 0.10869565 1.0 0.50000000 0.50000000 0.13043478 1.0 0.50000000 0.50000000 0.15217391 1.0 0.50000000 0.50000000 0.17391304 1.0 0.50000000 0.50000000 0.19565217 1.0 0.50000000 0.50000000 0.21739130 1.0 0.50000000 0.50000000 0.23913043 1.0 0.50000000 0.50000000 0.26086957 1.0 0.50000000 0.50000000 0.28260870 1.0 0.50000000 0.50000000 0.30434783 1.0 0.50000000 0.50000000 0.32608696 1.0 0.50000000 0.50000000 0.34782609 1.0 0.50000000 0.50000000 0.36956522 1.0 0.50000000 0.50000000 0.39130435 1.0 0.50000000 0.50000000 0.41304348 1.0 0.50000000 0.50000000 0.43478261 1.0 0.50000000 0.50000000 0.45652174 1.0 0.50000000 0.50000000 0.47826087 1.0 0.50000000 0.50000000 0.50000000 1.0