! Pwscf input file created with pymatgen.py ! Compound: Rb2Se3 &control calculation = 'bands' prefix = 'Rb2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6630290356870017 celldm(2) = 1.0000000000000002 celldm(3) = 1.1904216733429593 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3127805853588467 nat = 10 ntyp = 2 ecutwfc = 35.00000000 ecutrho = 259.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.01228616 0.01228616 0.00000000 1.0 0.02457232 0.02457232 0.00000000 1.0 0.03685848 0.03685848 0.00000000 1.0 0.04914464 0.04914464 0.00000000 1.0 0.06143080 0.06143080 0.00000000 1.0 0.07371696 0.07371696 0.00000000 1.0 0.08600312 0.08600312 0.00000000 1.0 0.09828928 0.09828928 0.00000000 1.0 0.11057544 0.11057544 0.00000000 1.0 0.12286160 0.12286160 0.00000000 1.0 0.13514776 0.13514776 0.00000000 1.0 0.14743392 0.14743392 0.00000000 1.0 0.15972008 0.15972008 0.00000000 1.0 0.17200624 0.17200624 0.00000000 1.0 0.18429240 0.18429240 0.00000000 1.0 0.19657856 0.19657856 0.00000000 1.0 0.20886472 0.20886472 0.00000000 1.0 0.22115088 0.22115088 0.00000000 1.0 0.23343704 0.23343704 0.00000000 1.0 0.24572320 0.24572320 0.00000000 1.0 0.25800936 0.25800936 0.00000000 1.0 0.27029552 0.27029552 0.00000000 1.0 0.28258168 0.28258168 0.00000000 1.0 0.29486784 0.29486784 0.00000000 1.0 0.30715400 0.30715400 0.00000000 1.0 0.31944016 0.31944016 0.00000000 1.0 0.33172632 0.33172632 0.00000000 1.0 0.34401248 0.34401248 0.00000000 1.0 0.35629864 0.35629864 0.00000000 1.0 0.36858480 0.36858480 0.00000000 1.0 0.38087096 0.38087096 0.00000000 1.0 0.38087096 0.38087096 0.00000000 1.0 0.35971146 0.38748924 0.00000000 1.0 0.33855196 0.39410752 0.00000000 1.0 0.31739247 0.40072580 0.00000000 1.0 0.29623297 0.40734408 0.00000000 1.0 0.27507347 0.41396236 0.00000000 1.0 0.25391397 0.42058064 0.00000000 1.0 0.23275447 0.42719892 0.00000000 1.0 0.21159498 0.43381720 0.00000000 1.0 0.19043548 0.44043548 0.00000000 1.0 0.16927598 0.44705376 0.00000000 1.0 0.14811648 0.45367204 0.00000000 1.0 0.12695699 0.46029032 0.00000000 1.0 0.10579749 0.46690860 0.00000000 1.0 0.08463799 0.47352688 0.00000000 1.0 0.06347849 0.48014516 0.00000000 1.0 0.04231900 0.48676344 0.00000000 1.0 0.02115950 0.49338172 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02500000 1.0 -0.00000000 0.50000000 0.05000000 1.0 -0.00000000 0.50000000 0.07500000 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.15000000 1.0 -0.00000000 0.50000000 0.17500000 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.22500000 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27500000 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.32500000 1.0 -0.00000000 0.50000000 0.35000000 1.0 -0.00000000 0.50000000 0.37500000 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.42500000 1.0 -0.00000000 0.50000000 0.45000000 1.0 -0.00000000 0.50000000 0.47500000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02115950 0.49338172 0.50000000 1.0 0.04231900 0.48676344 0.50000000 1.0 0.06347849 0.48014516 0.50000000 1.0 0.08463799 0.47352688 0.50000000 1.0 0.10579749 0.46690860 0.50000000 1.0 0.12695699 0.46029032 0.50000000 1.0 0.14811648 0.45367204 0.50000000 1.0 0.16927598 0.44705376 0.50000000 1.0 0.19043548 0.44043548 0.50000000 1.0 0.21159498 0.43381720 0.50000000 1.0 0.23275447 0.42719892 0.50000000 1.0 0.25391397 0.42058064 0.50000000 1.0 0.27507347 0.41396236 0.50000000 1.0 0.29623297 0.40734408 0.50000000 1.0 0.31739247 0.40072580 0.50000000 1.0 0.33855196 0.39410752 0.50000000 1.0 0.35971146 0.38748924 0.50000000 1.0 0.38087096 0.38087096 0.50000000 1.0 0.38087096 0.38087096 0.50000000 1.0 0.36858480 0.36858480 0.50000000 1.0 0.35629864 0.35629864 0.50000000 1.0 0.34401248 0.34401248 0.50000000 1.0 0.33172632 0.33172632 0.50000000 1.0 0.31944016 0.31944016 0.50000000 1.0 0.30715400 0.30715400 0.50000000 1.0 0.29486784 0.29486784 0.50000000 1.0 0.28258168 0.28258168 0.50000000 1.0 0.27029552 0.27029552 0.50000000 1.0 0.25800936 0.25800936 0.50000000 1.0 0.24572320 0.24572320 0.50000000 1.0 0.23343704 0.23343704 0.50000000 1.0 0.22115088 0.22115088 0.50000000 1.0 0.20886472 0.20886472 0.50000000 1.0 0.19657856 0.19657856 0.50000000 1.0 0.18429240 0.18429240 0.50000000 1.0 0.17200624 0.17200624 0.50000000 1.0 0.15972008 0.15972008 0.50000000 1.0 0.14743392 0.14743392 0.50000000 1.0 0.13514776 0.13514776 0.50000000 1.0 0.12286160 0.12286160 0.50000000 1.0 0.11057544 0.11057544 0.50000000 1.0 0.09828928 0.09828928 0.50000000 1.0 0.08600312 0.08600312 0.50000000 1.0 0.07371696 0.07371696 0.50000000 1.0 0.06143080 0.06143080 0.50000000 1.0 0.04914464 0.04914464 0.50000000 1.0 0.03685848 0.03685848 0.50000000 1.0 0.02457232 0.02457232 0.50000000 1.0 0.01228616 0.01228616 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47500000 1.0 -0.00000000 0.00000000 0.45000000 1.0 -0.00000000 0.00000000 0.42500000 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.35000000 1.0 -0.00000000 0.00000000 0.32500000 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.27500000 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.22500000 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.17500000 1.0 -0.00000000 0.00000000 0.15000000 1.0 0.00000000 -0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.07500000 1.0 -0.00000000 -0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01724138 0.01724138 0.00000000 1.0 -0.03448276 0.03448276 0.00000000 1.0 -0.05172414 0.05172414 0.00000000 1.0 -0.06896552 0.06896552 0.00000000 1.0 -0.08620690 0.08620690 0.00000000 1.0 -0.10344828 0.10344828 0.00000000 1.0 -0.12068966 0.12068966 0.00000000 1.0 -0.13793103 0.13793103 0.00000000 1.0 -0.15517241 0.15517241 0.00000000 1.0 -0.17241379 0.17241379 0.00000000 1.0 -0.18965517 0.18965517 0.00000000 1.0 -0.20689655 0.20689655 0.00000000 1.0 -0.22413793 0.22413793 0.00000000 1.0 -0.24137931 0.24137931 0.00000000 1.0 -0.25862069 0.25862069 0.00000000 1.0 -0.27586207 0.27586207 0.00000000 1.0 -0.29310345 0.29310345 0.00000000 1.0 -0.31034483 0.31034483 0.00000000 1.0 -0.32758621 0.32758621 0.00000000 1.0 -0.34482759 0.34482759 0.00000000 1.0 -0.36206897 0.36206897 0.00000000 1.0 -0.37931034 0.37931034 0.00000000 1.0 -0.39655172 0.39655172 0.00000000 1.0 -0.41379310 0.41379310 0.00000000 1.0 -0.43103448 0.43103448 0.00000000 1.0 -0.44827586 0.44827586 0.00000000 1.0 -0.46551724 0.46551724 0.00000000 1.0 -0.48275862 0.48275862 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48808710 0.51191290 0.00000000 1.0 -0.47617419 0.52382581 0.00000000 1.0 -0.46426129 0.53573871 0.00000000 1.0 -0.45234838 0.54765162 0.00000000 1.0 -0.44043548 0.55956452 0.00000000 1.0 -0.42852258 0.57147742 0.00000000 1.0 -0.41660967 0.58339033 0.00000000 1.0 -0.40469677 0.59530323 0.00000000 1.0 -0.39278386 0.60721614 0.00000000 1.0 -0.38087096 0.61912904 0.00000000 1.0 -0.38087096 0.61912904 0.00000000 1.0 -0.38087096 0.61912904 0.02500000 1.0 -0.38087096 0.61912904 0.05000000 1.0 -0.38087096 0.61912904 0.07500000 1.0 -0.38087096 0.61912904 0.10000000 1.0 -0.38087096 0.61912904 0.12500000 1.0 -0.38087096 0.61912904 0.15000000 1.0 -0.38087096 0.61912904 0.17500000 1.0 -0.38087096 0.61912904 0.20000000 1.0 -0.38087096 0.61912904 0.22500000 1.0 -0.38087096 0.61912904 0.25000000 1.0 -0.38087096 0.61912904 0.27500000 1.0 -0.38087096 0.61912904 0.30000000 1.0 -0.38087096 0.61912904 0.32500000 1.0 -0.38087096 0.61912904 0.35000000 1.0 -0.38087096 0.61912904 0.37500000 1.0 -0.38087096 0.61912904 0.40000000 1.0 -0.38087096 0.61912904 0.42500000 1.0 -0.38087096 0.61912904 0.45000000 1.0 -0.38087096 0.61912904 0.47500000 1.0 -0.38087096 0.61912904 0.50000000 1.0 -0.38087096 0.61912904 0.50000000 1.0 -0.39278386 0.60721614 0.50000000 1.0 -0.40469677 0.59530323 0.50000000 1.0 -0.41660967 0.58339033 0.50000000 1.0 -0.42852258 0.57147742 0.50000000 1.0 -0.44043548 0.55956452 0.50000000 1.0 -0.45234838 0.54765162 0.50000000 1.0 -0.46426129 0.53573871 0.50000000 1.0 -0.47617419 0.52382581 0.50000000 1.0 -0.48808710 0.51191290 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47500000 1.0 -0.50000000 0.50000000 0.45000000 1.0 -0.50000000 0.50000000 0.42500000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35000000 1.0 -0.50000000 0.50000000 0.32500000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.27500000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22500000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.17500000 1.0 -0.50000000 0.50000000 0.15000000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.07500000 1.0 -0.50000000 0.50000000 0.05000000 1.0 -0.50000000 0.50000000 0.02500000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01724138 0.01724138 0.50000000 1.0 -0.03448276 0.03448276 0.50000000 1.0 -0.05172414 0.05172414 0.50000000 1.0 -0.06896552 0.06896552 0.50000000 1.0 -0.08620690 0.08620690 0.50000000 1.0 -0.10344828 0.10344828 0.50000000 1.0 -0.12068966 0.12068966 0.50000000 1.0 -0.13793103 0.13793103 0.50000000 1.0 -0.15517241 0.15517241 0.50000000 1.0 -0.17241379 0.17241379 0.50000000 1.0 -0.18965517 0.18965517 0.50000000 1.0 -0.20689655 0.20689655 0.50000000 1.0 -0.22413793 0.22413793 0.50000000 1.0 -0.24137931 0.24137931 0.50000000 1.0 -0.25862069 0.25862069 0.50000000 1.0 -0.27586207 0.27586207 0.50000000 1.0 -0.29310345 0.29310345 0.50000000 1.0 -0.31034483 0.31034483 0.50000000 1.0 -0.32758621 0.32758621 0.50000000 1.0 -0.34482759 0.34482759 0.50000000 1.0 -0.36206897 0.36206897 0.50000000 1.0 -0.37931034 0.37931034 0.50000000 1.0 -0.39655172 0.39655172 0.50000000 1.0 -0.41379310 0.41379310 0.50000000 1.0 -0.43103448 0.43103448 0.50000000 1.0 -0.44827586 0.44827586 0.50000000 1.0 -0.46551724 0.46551724 0.50000000 1.0 -0.48275862 0.48275862 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0