! Pwscf input file created with ciftopw.py ! Compound: BaFe2Se3 &control calculation = 'bands' prefix = 'BaFe2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2361857834341414 celldm(2) = 1.0000000000000002 celldm(3) = 0.7303677048648078 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2494428193777841 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 286 0.00000000 0.00000000 0.00000000 1.0 0.01429208 0.01429208 0.00000000 1.0 0.02858417 0.02858417 0.00000000 1.0 0.04287625 0.04287625 0.00000000 1.0 0.05716834 0.05716834 0.00000000 1.0 0.07146042 0.07146042 0.00000000 1.0 0.08575251 0.08575251 0.00000000 1.0 0.10004459 0.10004459 0.00000000 1.0 0.11433668 0.11433668 0.00000000 1.0 0.12862876 0.12862876 0.00000000 1.0 0.14292085 0.14292085 0.00000000 1.0 0.15721293 0.15721293 0.00000000 1.0 0.17150502 0.17150502 0.00000000 1.0 0.18579710 0.18579710 0.00000000 1.0 0.20008919 0.20008919 0.00000000 1.0 0.21438127 0.21438127 0.00000000 1.0 0.22867336 0.22867336 0.00000000 1.0 0.24296544 0.24296544 0.00000000 1.0 0.25725753 0.25725753 0.00000000 1.0 0.27154961 0.27154961 0.00000000 1.0 0.28584170 0.28584170 0.00000000 1.0 0.30013378 0.30013378 0.00000000 1.0 0.31442587 0.31442587 0.00000000 1.0 0.32871795 0.32871795 0.00000000 1.0 0.34301004 0.34301004 0.00000000 1.0 0.35730212 0.35730212 0.00000000 1.0 0.37159421 0.37159421 0.00000000 1.0 0.38588629 0.38588629 0.00000000 1.0 0.40017838 0.40017838 0.00000000 1.0 0.40017838 0.40017838 0.00000000 1.0 0.37663847 0.40605024 0.00000000 1.0 0.35309857 0.41192210 0.00000000 1.0 0.32955866 0.41779396 0.00000000 1.0 0.30601876 0.42366582 0.00000000 1.0 0.28247885 0.42953768 0.00000000 1.0 0.25893895 0.43540954 0.00000000 1.0 0.23539905 0.44128140 0.00000000 1.0 0.21185914 0.44715326 0.00000000 1.0 0.18831924 0.45302512 0.00000000 1.0 0.16477933 0.45889698 0.00000000 1.0 0.14123943 0.46476884 0.00000000 1.0 0.11769952 0.47064070 0.00000000 1.0 0.09415962 0.47651256 0.00000000 1.0 0.07061971 0.48238442 0.00000000 1.0 0.04707981 0.48825628 0.00000000 1.0 0.02353990 0.49412814 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01724138 1.0 -0.00000000 0.50000000 0.03448276 1.0 -0.00000000 0.50000000 0.05172414 1.0 -0.00000000 0.50000000 0.06896552 1.0 -0.00000000 0.50000000 0.08620690 1.0 -0.00000000 0.50000000 0.10344828 1.0 -0.00000000 0.50000000 0.12068966 1.0 -0.00000000 0.50000000 0.13793103 1.0 -0.00000000 0.50000000 0.15517241 1.0 -0.00000000 0.50000000 0.17241379 1.0 -0.00000000 0.50000000 0.18965517 1.0 -0.00000000 0.50000000 0.20689655 1.0 -0.00000000 0.50000000 0.22413793 1.0 -0.00000000 0.50000000 0.24137931 1.0 -0.00000000 0.50000000 0.25862069 1.0 -0.00000000 0.50000000 0.27586207 1.0 -0.00000000 0.50000000 0.29310345 1.0 -0.00000000 0.50000000 0.31034483 1.0 -0.00000000 0.50000000 0.32758621 1.0 -0.00000000 0.50000000 0.34482759 1.0 -0.00000000 0.50000000 0.36206897 1.0 -0.00000000 0.50000000 0.37931034 1.0 -0.00000000 0.50000000 0.39655172 1.0 -0.00000000 0.50000000 0.41379310 1.0 -0.00000000 0.50000000 0.43103448 1.0 -0.00000000 0.50000000 0.44827586 1.0 -0.00000000 0.50000000 0.46551724 1.0 -0.00000000 0.50000000 0.48275862 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02353990 0.49412814 0.50000000 1.0 0.04707981 0.48825628 0.50000000 1.0 0.07061971 0.48238442 0.50000000 1.0 0.09415962 0.47651256 0.50000000 1.0 0.11769952 0.47064070 0.50000000 1.0 0.14123943 0.46476884 0.50000000 1.0 0.16477933 0.45889698 0.50000000 1.0 0.18831924 0.45302512 0.50000000 1.0 0.21185914 0.44715326 0.50000000 1.0 0.23539905 0.44128140 0.50000000 1.0 0.25893895 0.43540954 0.50000000 1.0 0.28247885 0.42953768 0.50000000 1.0 0.30601876 0.42366582 0.50000000 1.0 0.32955866 0.41779396 0.50000000 1.0 0.35309857 0.41192210 0.50000000 1.0 0.37663847 0.40605024 0.50000000 1.0 0.40017838 0.40017838 0.50000000 1.0 0.40017838 0.40017838 0.50000000 1.0 0.38588629 0.38588629 0.50000000 1.0 0.37159421 0.37159421 0.50000000 1.0 0.35730212 0.35730212 0.50000000 1.0 0.34301004 0.34301004 0.50000000 1.0 0.32871795 0.32871795 0.50000000 1.0 0.31442587 0.31442587 0.50000000 1.0 0.30013378 0.30013378 0.50000000 1.0 0.28584170 0.28584170 0.50000000 1.0 0.27154961 0.27154961 0.50000000 1.0 0.25725753 0.25725753 0.50000000 1.0 0.24296544 0.24296544 0.50000000 1.0 0.22867336 0.22867336 0.50000000 1.0 0.21438127 0.21438127 0.50000000 1.0 0.20008919 0.20008919 0.50000000 1.0 0.18579710 0.18579710 0.50000000 1.0 0.17150502 0.17150502 0.50000000 1.0 0.15721293 0.15721293 0.50000000 1.0 0.14292085 0.14292085 0.50000000 1.0 0.12862876 0.12862876 0.50000000 1.0 0.11433668 0.11433668 0.50000000 1.0 0.10004459 0.10004459 0.50000000 1.0 0.08575251 0.08575251 0.50000000 1.0 0.07146042 0.07146042 0.50000000 1.0 0.05716834 0.05716834 0.50000000 1.0 0.04287625 0.04287625 0.50000000 1.0 0.02858417 0.02858417 0.50000000 1.0 0.01429208 0.01429208 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48275862 1.0 0.00000000 -0.00000000 0.46551724 1.0 0.00000000 -0.00000000 0.44827586 1.0 -0.00000000 0.00000000 0.43103448 1.0 0.00000000 0.00000000 0.41379310 1.0 0.00000000 -0.00000000 0.39655172 1.0 0.00000000 0.00000000 0.37931034 1.0 -0.00000000 0.00000000 0.36206897 1.0 -0.00000000 -0.00000000 0.34482759 1.0 0.00000000 0.00000000 0.32758621 1.0 -0.00000000 0.00000000 0.31034483 1.0 0.00000000 -0.00000000 0.29310345 1.0 -0.00000000 0.00000000 0.27586207 1.0 -0.00000000 0.00000000 0.25862069 1.0 0.00000000 0.00000000 0.24137931 1.0 0.00000000 -0.00000000 0.22413793 1.0 0.00000000 0.00000000 0.20689655 1.0 0.00000000 0.00000000 0.18965517 1.0 0.00000000 -0.00000000 0.17241379 1.0 0.00000000 0.00000000 0.15517241 1.0 0.00000000 -0.00000000 0.13793103 1.0 0.00000000 -0.00000000 0.12068966 1.0 -0.00000000 -0.00000000 0.10344828 1.0 -0.00000000 -0.00000000 0.08620690 1.0 -0.00000000 0.00000000 0.06896552 1.0 -0.00000000 0.00000000 0.05172414 1.0 0.00000000 -0.00000000 0.03448276 1.0 -0.00000000 0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01851852 0.01851852 0.00000000 1.0 -0.03703704 0.03703704 0.00000000 1.0 -0.05555556 0.05555556 0.00000000 1.0 -0.07407407 0.07407407 0.00000000 1.0 -0.09259259 0.09259259 0.00000000 1.0 -0.11111111 0.11111111 0.00000000 1.0 -0.12962963 0.12962963 0.00000000 1.0 -0.14814815 0.14814815 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18518519 0.18518519 0.00000000 1.0 -0.20370370 0.20370370 0.00000000 1.0 -0.22222222 0.22222222 0.00000000 1.0 -0.24074074 0.24074074 0.00000000 1.0 -0.25925926 0.25925926 0.00000000 1.0 -0.27777778 0.27777778 0.00000000 1.0 -0.29629630 0.29629630 0.00000000 1.0 -0.31481481 0.31481481 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.35185185 0.35185185 0.00000000 1.0 -0.37037037 0.37037037 0.00000000 1.0 -0.38888889 0.38888889 0.00000000 1.0 -0.40740741 0.40740741 0.00000000 1.0 -0.42592593 0.42592593 0.00000000 1.0 -0.44444444 0.44444444 0.00000000 1.0 -0.46296296 0.46296296 0.00000000 1.0 -0.48148148 0.48148148 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48573977 0.51426023 0.00000000 1.0 -0.47147954 0.52852046 0.00000000 1.0 -0.45721930 0.54278070 0.00000000 1.0 -0.44295907 0.55704093 0.00000000 1.0 -0.42869884 0.57130116 0.00000000 1.0 -0.41443861 0.58556139 0.00000000 1.0 -0.40017838 0.59982162 0.00000000 1.0 -0.40017838 0.59982162 0.00000000 1.0 -0.40017838 0.59982162 0.01724138 1.0 -0.40017838 0.59982162 0.03448276 1.0 -0.40017838 0.59982162 0.05172414 1.0 -0.40017838 0.59982162 0.06896552 1.0 -0.40017838 0.59982162 0.08620690 1.0 -0.40017838 0.59982162 0.10344828 1.0 -0.40017838 0.59982162 0.12068966 1.0 -0.40017838 0.59982162 0.13793103 1.0 -0.40017838 0.59982162 0.15517241 1.0 -0.40017838 0.59982162 0.17241379 1.0 -0.40017838 0.59982162 0.18965517 1.0 -0.40017838 0.59982162 0.20689655 1.0 -0.40017838 0.59982162 0.22413793 1.0 -0.40017838 0.59982162 0.24137931 1.0 -0.40017838 0.59982162 0.25862069 1.0 -0.40017838 0.59982162 0.27586207 1.0 -0.40017838 0.59982162 0.29310345 1.0 -0.40017838 0.59982162 0.31034483 1.0 -0.40017838 0.59982162 0.32758621 1.0 -0.40017838 0.59982162 0.34482759 1.0 -0.40017838 0.59982162 0.36206897 1.0 -0.40017838 0.59982162 0.37931034 1.0 -0.40017838 0.59982162 0.39655172 1.0 -0.40017838 0.59982162 0.41379310 1.0 -0.40017838 0.59982162 0.43103448 1.0 -0.40017838 0.59982162 0.44827586 1.0 -0.40017838 0.59982162 0.46551724 1.0 -0.40017838 0.59982162 0.48275862 1.0 -0.40017838 0.59982162 0.50000000 1.0 -0.40017838 0.59982162 0.50000000 1.0 -0.41443861 0.58556139 0.50000000 1.0 -0.42869884 0.57130116 0.50000000 1.0 -0.44295907 0.55704093 0.50000000 1.0 -0.45721930 0.54278070 0.50000000 1.0 -0.47147954 0.52852046 0.50000000 1.0 -0.48573977 0.51426023 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48275862 1.0 -0.50000000 0.50000000 0.46551724 1.0 -0.50000000 0.50000000 0.44827586 1.0 -0.50000000 0.50000000 0.43103448 1.0 -0.50000000 0.50000000 0.41379310 1.0 -0.50000000 0.50000000 0.39655172 1.0 -0.50000000 0.50000000 0.37931034 1.0 -0.50000000 0.50000000 0.36206897 1.0 -0.50000000 0.50000000 0.34482759 1.0 -0.50000000 0.50000000 0.32758621 1.0 -0.50000000 0.50000000 0.31034483 1.0 -0.50000000 0.50000000 0.29310345 1.0 -0.50000000 0.50000000 0.27586207 1.0 -0.50000000 0.50000000 0.25862069 1.0 -0.50000000 0.50000000 0.24137931 1.0 -0.50000000 0.50000000 0.22413793 1.0 -0.50000000 0.50000000 0.20689655 1.0 -0.50000000 0.50000000 0.18965517 1.0 -0.50000000 0.50000000 0.17241379 1.0 -0.50000000 0.50000000 0.15517241 1.0 -0.50000000 0.50000000 0.13793103 1.0 -0.50000000 0.50000000 0.12068966 1.0 -0.50000000 0.50000000 0.10344828 1.0 -0.50000000 0.50000000 0.08620690 1.0 -0.50000000 0.50000000 0.06896552 1.0 -0.50000000 0.50000000 0.05172414 1.0 -0.50000000 0.50000000 0.03448276 1.0 -0.50000000 0.50000000 0.01724138 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01851852 0.01851852 0.50000000 1.0 -0.03703704 0.03703704 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.07407407 0.07407407 0.50000000 1.0 -0.09259259 0.09259259 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12962963 0.12962963 0.50000000 1.0 -0.14814815 0.14814815 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18518519 0.18518519 0.50000000 1.0 -0.20370370 0.20370370 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.24074074 0.24074074 0.50000000 1.0 -0.25925926 0.25925926 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29629630 0.29629630 0.50000000 1.0 -0.31481481 0.31481481 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.35185185 0.35185185 0.50000000 1.0 -0.37037037 0.37037037 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40740741 0.40740741 0.50000000 1.0 -0.42592593 0.42592593 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.46296296 0.46296296 0.50000000 1.0 -0.48148148 0.48148148 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0