! Pwscf input file created with ciftopw.py
! Compound: Rb6Br4O
&control
calculation = 'bands'
prefix = 'Rb6Br4O'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 17.6400453345230268
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = 0.0185889392484010
celldm(5) = 0.0185889392484010
celldm(6) = 0.0185889392484010
nat = 22
ntyp = 3
ecutwfc = 50.00000000
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
Br 79.9040 Br.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
147
0.00000000 0.00000000 0.00000000 1.0
0.02941176 -0.00000000 0.00000000 1.0
0.05882353 -0.00000000 0.00000000 1.0
0.08823529 -0.00000000 0.00000000 1.0
0.11764706 -0.00000000 0.00000000 1.0
0.14705882 0.00000000 -0.00000000 1.0
0.17647059 -0.00000000 0.00000000 1.0
0.20588235 -0.00000000 -0.00000000 1.0
0.23529412 -0.00000000 0.00000000 1.0
0.26470588 -0.00000000 -0.00000000 1.0
0.29411765 0.00000000 -0.00000000 1.0
0.32352941 -0.00000000 -0.00000000 1.0
0.35294118 -0.00000000 0.00000000 1.0
0.38235294 -0.00000000 -0.00000000 1.0
0.41176471 -0.00000000 -0.00000000 1.0
0.44117647 -0.00000000 0.00000000 1.0
0.47058824 -0.00000000 0.00000000 1.0
0.50000000 -0.00000000 -0.00000000 1.0
0.50000000 -0.00000000 -0.00000000 1.0
0.50000000 0.02008656 -0.02008656 1.0
0.50000000 0.04017312 -0.04017312 1.0
0.50000000 0.06025967 -0.06025967 1.0
0.50000000 0.08034623 -0.08034623 1.0
0.50000000 0.10043279 -0.10043279 1.0
0.50000000 0.12051935 -0.12051935 1.0
0.50000000 0.14060590 -0.14060590 1.0
0.50000000 0.16069246 -0.16069246 1.0
0.50000000 0.18077902 -0.18077902 1.0
0.50000000 0.20086558 -0.20086558 1.0
0.50000000 0.22095214 -0.22095214 1.0
0.50000000 0.24103869 -0.24103869 1.0
0.50000000 0.26112525 -0.26112525 1.0
0.50000000 0.28121181 -0.28121181 1.0
0.50000000 0.30129837 -0.30129837 1.0
0.50000000 0.32138492 -0.32138492 1.0
0.50000000 0.34147148 -0.34147148 1.0
0.50000000 0.36155804 -0.36155804 1.0
0.50000000 0.38164460 -0.38164460 1.0
0.50000000 0.40173115 -0.40173115 1.0
0.50000000 0.42181771 -0.42181771 1.0
0.50000000 0.44190427 -0.44190427 1.0
0.50000000 0.46199083 -0.46199083 1.0
0.50000000 0.48207739 -0.48207739 1.0
0.51792261 0.50000000 0.48207739 1.0
0.50000000 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
0.00000000 0.00000000 0.00000000 1.0
0.02045995 -0.00000000 -0.02045995 1.0
0.04091989 -0.00000000 -0.04091989 1.0
0.06137984 -0.00000000 -0.06137984 1.0
0.08183978 -0.00000000 -0.08183978 1.0
0.10229973 -0.00000000 -0.10229973 1.0
0.12275967 -0.00000000 -0.12275967 1.0
0.14321962 -0.00000000 -0.14321962 1.0
0.16367956 -0.00000000 -0.16367956 1.0
0.18413951 -0.00000000 -0.18413951 1.0
0.20459946 -0.00000000 -0.20459946 1.0
0.22505940 -0.00000000 -0.22505940 1.0
0.24551935 -0.00000000 -0.24551935 1.0
0.26597929 0.00000000 -0.26597929 1.0
0.28643924 -0.00000000 -0.28643924 1.0
0.30689918 -0.00000000 -0.30689918 1.0
0.32735913 -0.00000000 -0.32735913 1.0
0.34781907 -0.00000000 -0.34781907 1.0
0.36827902 -0.00000000 -0.36827902 1.0
0.38873897 -0.00000000 -0.38873897 1.0
0.40919891 -0.00000000 -0.40919891 1.0
0.42965886 -0.00000000 -0.42965886 1.0
0.45011880 -0.00000000 -0.45011880 1.0
0.47057875 -0.00000000 -0.47057875 1.0
0.49103869 -0.00000000 -0.49103869 1.0
0.50896131 0.49103869 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50052714 0.50052714 0.02835749 1.0
0.50105427 0.50105427 0.05671499 1.0
0.50158141 0.50158141 0.08507248 1.0
0.50210854 0.50210854 0.11342997 1.0
0.50263568 0.50263568 0.14178747 1.0
0.50316281 0.50316281 0.17014496 1.0
0.50368995 0.50368995 0.19850245 1.0
0.50421709 0.50421709 0.22685995 1.0
0.50474422 0.50474422 0.25521744 1.0
0.50527136 0.50527136 0.28357493 1.0
0.50579849 0.50579849 0.31193243 1.0
0.50632563 0.50632563 0.34028992 1.0
0.50685276 0.50685276 0.36864741 1.0
0.50737990 0.50737990 0.39700491 1.0
0.50790704 0.50790704 0.42536240 1.0
0.50843417 0.50843417 0.45371989 1.0
0.50896131 0.50896131 0.48207739 1.0
0.50896131 0.50896131 0.48207739 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 -0.00000000 -0.00000000 1.0
0.50074678 0.02045995 0.02045995 1.0
0.50149355 0.04091989 0.04091989 1.0
0.50224033 0.06137984 0.06137984 1.0
0.50298710 0.08183978 0.08183978 1.0
0.50373388 0.10229973 0.10229973 1.0
0.50448065 0.12275967 0.12275967 1.0
0.50522743 0.14321962 0.14321962 1.0
0.50597420 0.16367956 0.16367956 1.0
0.50672098 0.18413951 0.18413951 1.0
0.50746776 0.20459946 0.20459946 1.0
0.50821453 0.22505940 0.22505940 1.0
0.50896131 0.24551935 0.24551935 1.0
0.50970808 0.26597929 0.26597929 1.0
0.51045486 0.28643924 0.28643924 1.0
0.51120163 0.30689918 0.30689918 1.0
0.51194841 0.32735913 0.32735913 1.0
0.51269519 0.34781907 0.34781907 1.0
0.51344196 0.36827902 0.36827902 1.0
0.51418874 0.38873897 0.38873897 1.0
0.51493551 0.40919891 0.40919891 1.0
0.51568229 0.42965886 0.42965886 1.0
0.51642906 0.45011880 0.45011880 1.0
0.51717584 0.47057875 0.47057875 1.0
0.51792261 0.49103869 0.49103869 1.0