! Pwscf input file created with ciftopw.py
! Compound: Re4Cl8O9
&control
calculation = 'bands'
prefix = 'Re4Cl8O9'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 11.3761504537799993
celldm(2) = 1.0152823920265779
celldm(3) = 2.1107221017808020
celldm(4) = -0.2125964390480169
celldm(5) = 0.0192155428039683
celldm(6) = -0.1024453137470677
nat = 21
ntyp = 3
ecutwfc = 54.00000000
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
Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
207
0.00000000 -0.50000000 0.00000000 1.0
0.00000000 -0.48148148 0.00000000 1.0
0.00000000 -0.46296296 0.00000000 1.0
0.00000000 -0.44444444 0.00000000 1.0
0.00000000 -0.42592593 0.00000000 1.0
0.00000000 -0.40740741 0.00000000 1.0
0.00000000 -0.38888889 0.00000000 1.0
0.00000000 -0.37037037 0.00000000 1.0
0.00000000 -0.35185185 0.00000000 1.0
0.00000000 -0.33333333 0.00000000 1.0
0.00000000 -0.31481481 0.00000000 1.0
0.00000000 -0.29629630 0.00000000 1.0
0.00000000 -0.27777778 0.00000000 1.0
0.00000000 -0.25925926 -0.00000000 1.0
0.00000000 -0.24074074 0.00000000 1.0
0.00000000 -0.22222222 0.00000000 1.0
0.00000000 -0.20370370 0.00000000 1.0
0.00000000 -0.18518519 -0.00000000 1.0
0.00000000 -0.16666667 0.00000000 1.0
0.00000000 -0.14814815 0.00000000 1.0
0.00000000 -0.12962963 0.00000000 1.0
0.00000000 -0.11111111 -0.00000000 1.0
0.00000000 -0.09259259 0.00000000 1.0
0.00000000 -0.07407407 -0.00000000 1.0
0.00000000 -0.05555556 0.00000000 1.0
0.00000000 -0.03703704 0.00000000 1.0
0.00000000 -0.01851852 -0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.01851852 -0.00000000 -0.00000000 1.0
0.03703704 -0.00000000 -0.00000000 1.0
0.05555556 0.00000000 -0.00000000 1.0
0.07407407 -0.00000000 -0.00000000 1.0
0.09259259 0.00000000 -0.00000000 1.0
0.11111111 0.00000000 -0.00000000 1.0
0.12962963 -0.00000000 0.00000000 1.0
0.14814815 -0.00000000 -0.00000000 1.0
0.16666667 0.00000000 -0.00000000 1.0
0.18518519 0.00000000 -0.00000000 1.0
0.20370370 0.00000000 -0.00000000 1.0
0.22222222 0.00000000 -0.00000000 1.0
0.24074074 -0.00000000 0.00000000 1.0
0.25925926 -0.00000000 0.00000000 1.0
0.27777778 -0.00000000 0.00000000 1.0
0.29629630 -0.00000000 -0.00000000 1.0
0.31481481 -0.00000000 -0.00000000 1.0
0.33333333 0.00000000 -0.00000000 1.0
0.35185185 -0.00000000 0.00000000 1.0
0.37037037 0.00000000 -0.00000000 1.0
0.38888889 -0.00000000 0.00000000 1.0
0.40740741 0.00000000 -0.00000000 1.0
0.42592593 0.00000000 -0.00000000 1.0
0.44444444 0.00000000 -0.00000000 1.0
0.46296296 -0.00000000 0.00000000 1.0
0.48148148 -0.00000000 0.00000000 1.0
0.50000000 0.00000000 -0.00000000 1.0
0.50000000 -0.50000000 0.00000000 1.0
0.48611111 -0.48611111 0.00000000 1.0
0.47222222 -0.47222222 0.00000000 1.0
0.45833333 -0.45833333 0.00000000 1.0
0.44444444 -0.44444444 0.00000000 1.0
0.43055556 -0.43055556 0.00000000 1.0
0.41666667 -0.41666667 -0.00000000 1.0
0.40277778 -0.40277778 0.00000000 1.0
0.38888889 -0.38888889 0.00000000 1.0
0.37500000 -0.37500000 0.00000000 1.0
0.36111111 -0.36111111 0.00000000 1.0
0.34722222 -0.34722222 -0.00000000 1.0
0.33333333 -0.33333333 -0.00000000 1.0
0.31944444 -0.31944444 0.00000000 1.0
0.30555556 -0.30555556 0.00000000 1.0
0.29166667 -0.29166667 0.00000000 1.0
0.27777778 -0.27777778 0.00000000 1.0
0.26388889 -0.26388889 0.00000000 1.0
0.25000000 -0.25000000 0.00000000 1.0
0.23611111 -0.23611111 -0.00000000 1.0
0.22222222 -0.22222222 0.00000000 1.0
0.20833333 -0.20833333 -0.00000000 1.0
0.19444444 -0.19444444 -0.00000000 1.0
0.18055556 -0.18055556 0.00000000 1.0
0.16666667 -0.16666667 0.00000000 1.0
0.15277778 -0.15277778 -0.00000000 1.0
0.13888889 -0.13888889 0.00000000 1.0
0.12500000 -0.12500000 -0.00000000 1.0
0.11111111 -0.11111111 0.00000000 1.0
0.09722222 -0.09722222 0.00000000 1.0
0.08333333 -0.08333333 -0.00000000 1.0
0.06944444 -0.06944444 0.00000000 1.0
0.05555556 -0.05555556 0.00000000 1.0
0.04166667 -0.04166667 -0.00000000 1.0
0.02777778 -0.02777778 0.00000000 1.0
0.01388889 -0.01388889 -0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
-0.01666667 0.00000000 0.01666667 1.0
-0.03333333 0.00000000 0.03333333 1.0
-0.05000000 0.00000000 0.05000000 1.0
-0.06666667 0.00000000 0.06666667 1.0
-0.08333333 0.00000000 0.08333333 1.0
-0.10000000 0.00000000 0.10000000 1.0
-0.11666667 0.00000000 0.11666667 1.0
-0.13333333 0.00000000 0.13333333 1.0
-0.15000000 0.00000000 0.15000000 1.0
-0.16666667 0.00000000 0.16666667 1.0
-0.18333333 0.00000000 0.18333333 1.0
-0.20000000 0.00000000 0.20000000 1.0
-0.21666667 0.00000000 0.21666667 1.0
-0.23333333 0.00000000 0.23333333 1.0
-0.25000000 0.00000000 0.25000000 1.0
-0.26666667 0.00000000 0.26666667 1.0
-0.28333333 0.00000000 0.28333333 1.0
-0.30000000 0.00000000 0.30000000 1.0
-0.31666667 -0.00000000 0.31666667 1.0
-0.33333333 0.00000000 0.33333333 1.0
-0.35000000 0.00000000 0.35000000 1.0
-0.36666667 0.00000000 0.36666667 1.0
-0.38333333 0.00000000 0.38333333 1.0
-0.40000000 0.00000000 0.40000000 1.0
-0.41666667 0.00000000 0.41666667 1.0
-0.43333333 0.00000000 0.43333333 1.0
-0.45000000 0.00000000 0.45000000 1.0
-0.46666667 0.00000000 0.46666667 1.0
-0.48333333 0.00000000 0.48333333 1.0
-0.50000000 0.00000000 0.50000000 1.0
-0.50000000 -0.50000000 0.50000000 1.0
-0.48750000 -0.48750000 0.48750000 1.0
-0.47500000 -0.47500000 0.47500000 1.0
-0.46250000 -0.46250000 0.46250000 1.0
-0.45000000 -0.45000000 0.45000000 1.0
-0.43750000 -0.43750000 0.43750000 1.0
-0.42500000 -0.42500000 0.42500000 1.0
-0.41250000 -0.41250000 0.41250000 1.0
-0.40000000 -0.40000000 0.40000000 1.0
-0.38750000 -0.38750000 0.38750000 1.0
-0.37500000 -0.37500000 0.37500000 1.0
-0.36250000 -0.36250000 0.36250000 1.0
-0.35000000 -0.35000000 0.35000000 1.0
-0.33750000 -0.33750000 0.33750000 1.0
-0.32500000 -0.32500000 0.32500000 1.0
-0.31250000 -0.31250000 0.31250000 1.0
-0.30000000 -0.30000000 0.30000000 1.0
-0.28750000 -0.28750000 0.28750000 1.0
-0.27500000 -0.27500000 0.27500000 1.0
-0.26250000 -0.26250000 0.26250000 1.0
-0.25000000 -0.25000000 0.25000000 1.0
-0.23750000 -0.23750000 0.23750000 1.0
-0.22500000 -0.22500000 0.22500000 1.0
-0.21250000 -0.21250000 0.21250000 1.0
-0.20000000 -0.20000000 0.20000000 1.0
-0.18750000 -0.18750000 0.18750000 1.0
-0.17500000 -0.17500000 0.17500000 1.0
-0.16250000 -0.16250000 0.16250000 1.0
-0.15000000 -0.15000000 0.15000000 1.0
-0.13750000 -0.13750000 0.13750000 1.0
-0.12500000 -0.12500000 0.12500000 1.0
-0.11250000 -0.11250000 0.11250000 1.0
-0.10000000 -0.10000000 0.10000000 1.0
-0.08750000 -0.08750000 0.08750000 1.0
-0.07500000 -0.07500000 0.07500000 1.0
-0.06250000 -0.06250000 0.06250000 1.0
-0.05000000 -0.05000000 0.05000000 1.0
-0.03750000 -0.03750000 0.03750000 1.0
-0.02500000 -0.02500000 0.02500000 1.0
-0.01250000 -0.01250000 0.01250000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.03846154 1.0
0.00000000 0.00000000 0.07692308 1.0
0.00000000 0.00000000 0.11538462 1.0
0.00000000 0.00000000 0.15384615 1.0
0.00000000 0.00000000 0.19230769 1.0
0.00000000 0.00000000 0.23076923 1.0
0.00000000 0.00000000 0.26923077 1.0
0.00000000 0.00000000 0.30769231 1.0
0.00000000 0.00000000 0.34615385 1.0
0.00000000 0.00000000 0.38461538 1.0
0.00000000 0.00000000 0.42307692 1.0
0.00000000 0.00000000 0.46153846 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 -0.50000000 0.50000000 1.0
0.00000000 -0.48148148 0.48148148 1.0
0.00000000 -0.46296296 0.46296296 1.0
0.00000000 -0.44444444 0.44444444 1.0
0.00000000 -0.42592593 0.42592593 1.0
0.00000000 -0.40740741 0.40740741 1.0
0.00000000 -0.38888889 0.38888889 1.0
0.00000000 -0.37037037 0.37037037 1.0
0.00000000 -0.35185185 0.35185185 1.0
0.00000000 -0.33333333 0.33333333 1.0
0.00000000 -0.31481481 0.31481481 1.0
0.00000000 -0.29629630 0.29629630 1.0
0.00000000 -0.27777778 0.27777778 1.0
0.00000000 -0.25925926 0.25925926 1.0
0.00000000 -0.24074074 0.24074074 1.0
0.00000000 -0.22222222 0.22222222 1.0
0.00000000 -0.20370370 0.20370370 1.0
0.00000000 -0.18518519 0.18518519 1.0
0.00000000 -0.16666667 0.16666667 1.0
0.00000000 -0.14814815 0.14814815 1.0
0.00000000 -0.12962963 0.12962963 1.0
0.00000000 -0.11111111 0.11111111 1.0
0.00000000 -0.09259259 0.09259259 1.0
0.00000000 -0.07407407 0.07407407 1.0
0.00000000 -0.05555556 0.05555556 1.0
0.00000000 -0.03703704 0.03703704 1.0
0.00000000 -0.01851852 0.01851852 1.0
0.00000000 0.00000000 0.00000000 1.0