! Pwscf input file created with ciftopw.py ! Compound: K3(PdO2)2 &control calculation = 'bands' prefix = 'K3xPdO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4514344884476262 celldm(2) = 1.0000000000000002 celldm(3) = 2.0504238613508088 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3766903355303959 nat = 18 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 0.00981594 0.00981594 0.00000000 1.0 0.01963189 0.01963189 0.00000000 1.0 0.02944783 0.02944783 0.00000000 1.0 0.03926377 0.03926377 0.00000000 1.0 0.04907971 0.04907971 0.00000000 1.0 0.05889566 0.05889566 0.00000000 1.0 0.06871160 0.06871160 0.00000000 1.0 0.07852754 0.07852754 0.00000000 1.0 0.08834348 0.08834348 0.00000000 1.0 0.09815943 0.09815943 0.00000000 1.0 0.10797537 0.10797537 0.00000000 1.0 0.11779131 0.11779131 0.00000000 1.0 0.12760726 0.12760726 0.00000000 1.0 0.13742320 0.13742320 0.00000000 1.0 0.14723914 0.14723914 0.00000000 1.0 0.15705508 0.15705508 0.00000000 1.0 0.16687103 0.16687103 0.00000000 1.0 0.17668697 0.17668697 0.00000000 1.0 0.18650291 0.18650291 0.00000000 1.0 0.19631885 0.19631885 0.00000000 1.0 0.20613480 0.20613480 0.00000000 1.0 0.21595074 0.21595074 0.00000000 1.0 0.22576668 0.22576668 0.00000000 1.0 0.23558263 0.23558263 0.00000000 1.0 0.24539857 0.24539857 0.00000000 1.0 0.25521451 0.25521451 0.00000000 1.0 0.26503045 0.26503045 0.00000000 1.0 0.27484640 0.27484640 0.00000000 1.0 0.28466234 0.28466234 0.00000000 1.0 0.29447828 0.29447828 0.00000000 1.0 0.30429423 0.30429423 0.00000000 1.0 0.31411017 0.31411017 0.00000000 1.0 0.32392611 0.32392611 0.00000000 1.0 0.33374205 0.33374205 0.00000000 1.0 0.34355800 0.34355800 0.00000000 1.0 0.35337394 0.35337394 0.00000000 1.0 0.36318988 0.36318988 0.00000000 1.0 0.36318988 0.36318988 0.00000000 1.0 0.34589513 0.36970465 0.00000000 1.0 0.32860037 0.37621942 0.00000000 1.0 0.31130561 0.38273418 0.00000000 1.0 0.29401086 0.38924895 0.00000000 1.0 0.27671610 0.39576372 0.00000000 1.0 0.25942134 0.40227849 0.00000000 1.0 0.24212659 0.40879325 0.00000000 1.0 0.22483183 0.41530802 0.00000000 1.0 0.20753708 0.42182279 0.00000000 1.0 0.19024232 0.42833756 0.00000000 1.0 0.17294756 0.43485232 0.00000000 1.0 0.15565281 0.44136709 0.00000000 1.0 0.13835805 0.44788186 0.00000000 1.0 0.12106329 0.45439663 0.00000000 1.0 0.10376854 0.46091139 0.00000000 1.0 0.08647378 0.46742616 0.00000000 1.0 0.06917903 0.47394093 0.00000000 1.0 0.05188427 0.48045570 0.00000000 1.0 0.03458951 0.48697046 0.00000000 1.0 0.01729476 0.49348523 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.03571429 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.10714286 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.21428571 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.28571429 1.0 -0.00000000 0.50000000 0.32142857 1.0 -0.00000000 0.50000000 0.35714286 1.0 -0.00000000 0.50000000 0.39285714 1.0 -0.00000000 0.50000000 0.42857143 1.0 -0.00000000 0.50000000 0.46428571 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01729476 0.49348523 0.50000000 1.0 0.03458951 0.48697046 0.50000000 1.0 0.05188427 0.48045570 0.50000000 1.0 0.06917903 0.47394093 0.50000000 1.0 0.08647378 0.46742616 0.50000000 1.0 0.10376854 0.46091139 0.50000000 1.0 0.12106329 0.45439663 0.50000000 1.0 0.13835805 0.44788186 0.50000000 1.0 0.15565281 0.44136709 0.50000000 1.0 0.17294756 0.43485232 0.50000000 1.0 0.19024232 0.42833756 0.50000000 1.0 0.20753708 0.42182279 0.50000000 1.0 0.22483183 0.41530802 0.50000000 1.0 0.24212659 0.40879325 0.50000000 1.0 0.25942134 0.40227849 0.50000000 1.0 0.27671610 0.39576372 0.50000000 1.0 0.29401086 0.38924895 0.50000000 1.0 0.31130561 0.38273418 0.50000000 1.0 0.32860037 0.37621942 0.50000000 1.0 0.34589513 0.36970465 0.50000000 1.0 0.36318988 0.36318988 0.50000000 1.0 0.36318988 0.36318988 0.50000000 1.0 0.35337394 0.35337394 0.50000000 1.0 0.34355800 0.34355800 0.50000000 1.0 0.33374205 0.33374205 0.50000000 1.0 0.32392611 0.32392611 0.50000000 1.0 0.31411017 0.31411017 0.50000000 1.0 0.30429423 0.30429423 0.50000000 1.0 0.29447828 0.29447828 0.50000000 1.0 0.28466234 0.28466234 0.50000000 1.0 0.27484640 0.27484640 0.50000000 1.0 0.26503045 0.26503045 0.50000000 1.0 0.25521451 0.25521451 0.50000000 1.0 0.24539857 0.24539857 0.50000000 1.0 0.23558263 0.23558263 0.50000000 1.0 0.22576668 0.22576668 0.50000000 1.0 0.21595074 0.21595074 0.50000000 1.0 0.20613480 0.20613480 0.50000000 1.0 0.19631885 0.19631885 0.50000000 1.0 0.18650291 0.18650291 0.50000000 1.0 0.17668697 0.17668697 0.50000000 1.0 0.16687103 0.16687103 0.50000000 1.0 0.15705508 0.15705508 0.50000000 1.0 0.14723914 0.14723914 0.50000000 1.0 0.13742320 0.13742320 0.50000000 1.0 0.12760726 0.12760726 0.50000000 1.0 0.11779131 0.11779131 0.50000000 1.0 0.10797537 0.10797537 0.50000000 1.0 0.09815943 0.09815943 0.50000000 1.0 0.08834348 0.08834348 0.50000000 1.0 0.07852754 0.07852754 0.50000000 1.0 0.06871160 0.06871160 0.50000000 1.0 0.05889566 0.05889566 0.50000000 1.0 0.04907971 0.04907971 0.50000000 1.0 0.03926377 0.03926377 0.50000000 1.0 0.02944783 0.02944783 0.50000000 1.0 0.01963189 0.01963189 0.50000000 1.0 0.00981594 0.00981594 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46428571 1.0 -0.00000000 0.00000000 0.42857143 1.0 -0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.28571429 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.21428571 1.0 -0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01428571 0.01428571 0.00000000 1.0 -0.02857143 0.02857143 0.00000000 1.0 -0.04285714 0.04285714 0.00000000 1.0 -0.05714286 0.05714286 0.00000000 1.0 -0.07142857 0.07142857 0.00000000 1.0 -0.08571429 0.08571429 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.11428571 0.11428571 0.00000000 1.0 -0.12857143 0.12857143 0.00000000 1.0 -0.14285714 0.14285714 0.00000000 1.0 -0.15714286 0.15714286 0.00000000 1.0 -0.17142857 0.17142857 0.00000000 1.0 -0.18571429 0.18571429 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.21428571 0.21428571 0.00000000 1.0 -0.22857143 0.22857143 0.00000000 1.0 -0.24285714 0.24285714 0.00000000 1.0 -0.25714286 0.25714286 0.00000000 1.0 -0.27142857 0.27142857 0.00000000 1.0 -0.28571429 0.28571429 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.31428571 0.31428571 0.00000000 1.0 -0.32857143 0.32857143 0.00000000 1.0 -0.34285714 0.34285714 0.00000000 1.0 -0.35714286 0.35714286 0.00000000 1.0 -0.37142857 0.37142857 0.00000000 1.0 -0.38571429 0.38571429 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.41428571 0.41428571 0.00000000 1.0 -0.42857143 0.42857143 0.00000000 1.0 -0.44285714 0.44285714 0.00000000 1.0 -0.45714286 0.45714286 0.00000000 1.0 -0.47142857 0.47142857 0.00000000 1.0 -0.48571429 0.48571429 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49022785 0.50977215 0.00000000 1.0 -0.48045570 0.51954430 0.00000000 1.0 -0.47068355 0.52931645 0.00000000 1.0 -0.46091139 0.53908861 0.00000000 1.0 -0.45113924 0.54886076 0.00000000 1.0 -0.44136709 0.55863291 0.00000000 1.0 -0.43159494 0.56840506 0.00000000 1.0 -0.42182279 0.57817721 0.00000000 1.0 -0.41205064 0.58794936 0.00000000 1.0 -0.40227849 0.59772151 0.00000000 1.0 -0.39250634 0.60749366 0.00000000 1.0 -0.38273418 0.61726582 0.00000000 1.0 -0.37296203 0.62703797 0.00000000 1.0 -0.36318988 0.63681012 0.00000000 1.0 -0.36318988 0.63681012 0.00000000 1.0 -0.36318988 0.63681012 0.03571429 1.0 -0.36318988 0.63681012 0.07142857 1.0 -0.36318988 0.63681012 0.10714286 1.0 -0.36318988 0.63681012 0.14285714 1.0 -0.36318988 0.63681012 0.17857143 1.0 -0.36318988 0.63681012 0.21428571 1.0 -0.36318988 0.63681012 0.25000000 1.0 -0.36318988 0.63681012 0.28571429 1.0 -0.36318988 0.63681012 0.32142857 1.0 -0.36318988 0.63681012 0.35714286 1.0 -0.36318988 0.63681012 0.39285714 1.0 -0.36318988 0.63681012 0.42857143 1.0 -0.36318988 0.63681012 0.46428571 1.0 -0.36318988 0.63681012 0.50000000 1.0 -0.36318988 0.63681012 0.50000000 1.0 -0.37296203 0.62703797 0.50000000 1.0 -0.38273418 0.61726582 0.50000000 1.0 -0.39250634 0.60749366 0.50000000 1.0 -0.40227849 0.59772151 0.50000000 1.0 -0.41205064 0.58794936 0.50000000 1.0 -0.42182279 0.57817721 0.50000000 1.0 -0.43159494 0.56840506 0.50000000 1.0 -0.44136709 0.55863291 0.50000000 1.0 -0.45113924 0.54886076 0.50000000 1.0 -0.46091139 0.53908861 0.50000000 1.0 -0.47068355 0.52931645 0.50000000 1.0 -0.48045570 0.51954430 0.50000000 1.0 -0.49022785 0.50977215 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01428571 0.01428571 0.50000000 1.0 -0.02857143 0.02857143 0.50000000 1.0 -0.04285714 0.04285714 0.50000000 1.0 -0.05714286 0.05714286 0.50000000 1.0 -0.07142857 0.07142857 0.50000000 1.0 -0.08571429 0.08571429 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.11428571 0.11428571 0.50000000 1.0 -0.12857143 0.12857143 0.50000000 1.0 -0.14285714 0.14285714 0.50000000 1.0 -0.15714286 0.15714286 0.50000000 1.0 -0.17142857 0.17142857 0.50000000 1.0 -0.18571429 0.18571429 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.21428571 0.21428571 0.50000000 1.0 -0.22857143 0.22857143 0.50000000 1.0 -0.24285714 0.24285714 0.50000000 1.0 -0.25714286 0.25714286 0.50000000 1.0 -0.27142857 0.27142857 0.50000000 1.0 -0.28571429 0.28571429 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.31428571 0.31428571 0.50000000 1.0 -0.32857143 0.32857143 0.50000000 1.0 -0.34285714 0.34285714 0.50000000 1.0 -0.35714286 0.35714286 0.50000000 1.0 -0.37142857 0.37142857 0.50000000 1.0 -0.38571429 0.38571429 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.41428571 0.41428571 0.50000000 1.0 -0.42857143 0.42857143 0.50000000 1.0 -0.44285714 0.44285714 0.50000000 1.0 -0.45714286 0.45714286 0.50000000 1.0 -0.47142857 0.47142857 0.50000000 1.0 -0.48571429 0.48571429 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0