! Pwscf input file created with ciftopw.py
! Compound: Rb2PtI6
&control
calculation = 'bands'
prefix = 'Rb2PtI6'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 14.9885823347950851
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000002
celldm(4) = 0.5000000000000001
celldm(5) = 0.5000000000000001
celldm(6) = 0.5000000000000001
nat = 9
ntyp = 3
ecutwfc = 41.00000000
ecutrho = 433.00000000
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
I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Pt 195.0840 Pt.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
195
0.00000000 0.00000000 0.00000000 1.0
0.01724138 -0.00000000 0.01724138 1.0
0.03448276 -0.00000000 0.03448276 1.0
0.05172414 0.00000000 0.05172414 1.0
0.06896552 -0.00000000 0.06896552 1.0
0.08620690 0.00000000 0.08620690 1.0
0.10344828 0.00000000 0.10344828 1.0
0.12068966 0.00000000 0.12068966 1.0
0.13793103 -0.00000000 0.13793103 1.0
0.15517241 0.00000000 0.15517241 1.0
0.17241379 0.00000000 0.17241379 1.0
0.18965517 0.00000000 0.18965517 1.0
0.20689655 0.00000000 0.20689655 1.0
0.22413793 0.00000000 0.22413793 1.0
0.24137931 0.00000000 0.24137931 1.0
0.25862069 0.00000000 0.25862069 1.0
0.27586207 -0.00000000 0.27586207 1.0
0.29310345 0.00000000 0.29310345 1.0
0.31034483 0.00000000 0.31034483 1.0
0.32758621 0.00000000 0.32758621 1.0
0.34482759 0.00000000 0.34482759 1.0
0.36206897 0.00000000 0.36206897 1.0
0.37931034 0.00000000 0.37931034 1.0
0.39655172 -0.00000000 0.39655172 1.0
0.41379310 0.00000000 0.41379310 1.0
0.43103448 0.00000000 0.43103448 1.0
0.44827586 0.00000000 0.44827586 1.0
0.46551724 0.00000000 0.46551724 1.0
0.48275862 0.00000000 0.48275862 1.0
0.50000000 0.00000000 0.50000000 1.0
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0.50000000 0.01666667 0.51666667 1.0
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0.50000000 0.06666667 0.56666667 1.0
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0.50000000 0.11666667 0.61666667 1.0
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0.50000000 0.18333333 0.68333333 1.0
0.50000000 0.20000000 0.70000000 1.0
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0.48750000 0.26250000 0.75000000 1.0
0.47500000 0.27500000 0.75000000 1.0
0.46250000 0.28750000 0.75000000 1.0
0.45000000 0.30000000 0.75000000 1.0
0.43750000 0.31250000 0.75000000 1.0
0.42500000 0.32500000 0.75000000 1.0
0.41250000 0.33750000 0.75000000 1.0
0.40000000 0.35000000 0.75000000 1.0
0.38750000 0.36250000 0.75000000 1.0
0.37500000 0.37500000 0.75000000 1.0
0.37500000 0.37500000 0.75000000 1.0
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0.33750000 0.33750000 0.67500000 1.0
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0.31250000 0.31250000 0.62500000 1.0
0.30000000 0.30000000 0.60000000 1.0
0.28750000 0.28750000 0.57500000 1.0
0.27500000 0.27500000 0.55000000 1.0
0.26250000 0.26250000 0.52500000 1.0
0.25000000 0.25000000 0.50000000 1.0
0.23750000 0.23750000 0.47500000 1.0
0.22500000 0.22500000 0.45000000 1.0
0.21250000 0.21250000 0.42500000 1.0
0.20000000 0.20000000 0.40000000 1.0
0.18750000 0.18750000 0.37500000 1.0
0.17500000 0.17500000 0.35000000 1.0
0.16250000 0.16250000 0.32500000 1.0
0.15000000 0.15000000 0.30000000 1.0
0.13750000 0.13750000 0.27500000 1.0
0.12500000 0.12500000 0.25000000 1.0
0.11250000 0.11250000 0.22500000 1.0
0.10000000 0.10000000 0.20000000 1.0
0.08750000 0.08750000 0.17500000 1.0
0.07500000 0.07500000 0.15000000 1.0
0.06250000 0.06250000 0.12500000 1.0
0.05000000 0.05000000 0.10000000 1.0
0.03750000 0.03750000 0.07500000 1.0
0.02500000 0.02500000 0.05000000 1.0
0.01250000 0.01250000 0.02500000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.02000000 0.02000000 0.02000000 1.0
0.04000000 0.04000000 0.04000000 1.0
0.06000000 0.06000000 0.06000000 1.0
0.08000000 0.08000000 0.08000000 1.0
0.10000000 0.10000000 0.10000000 1.0
0.12000000 0.12000000 0.12000000 1.0
0.14000000 0.14000000 0.14000000 1.0
0.16000000 0.16000000 0.16000000 1.0
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0.20000000 0.20000000 0.20000000 1.0
0.22000000 0.22000000 0.22000000 1.0
0.24000000 0.24000000 0.24000000 1.0
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0.28000000 0.28000000 0.28000000 1.0
0.30000000 0.30000000 0.30000000 1.0
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0.36000000 0.36000000 0.36000000 1.0
0.38000000 0.38000000 0.38000000 1.0
0.40000000 0.40000000 0.40000000 1.0
0.42000000 0.42000000 0.42000000 1.0
0.44000000 0.44000000 0.44000000 1.0
0.46000000 0.46000000 0.46000000 1.0
0.48000000 0.48000000 0.48000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50694444 0.48611111 0.50694444 1.0
0.51388889 0.47222222 0.51388889 1.0
0.52083333 0.45833333 0.52083333 1.0
0.52777778 0.44444444 0.52777778 1.0
0.53472222 0.43055556 0.53472222 1.0
0.54166667 0.41666667 0.54166667 1.0
0.54861111 0.40277778 0.54861111 1.0
0.55555556 0.38888889 0.55555556 1.0
0.56250000 0.37500000 0.56250000 1.0
0.56944444 0.36111111 0.56944444 1.0
0.57638889 0.34722222 0.57638889 1.0
0.58333333 0.33333333 0.58333333 1.0
0.59027778 0.31944444 0.59027778 1.0
0.59722222 0.30555556 0.59722222 1.0
0.60416667 0.29166667 0.60416667 1.0
0.61111111 0.27777778 0.61111111 1.0
0.61805556 0.26388889 0.61805556 1.0
0.62500000 0.25000000 0.62500000 1.0
0.62500000 0.25000000 0.62500000 1.0
0.61250000 0.25000000 0.63750000 1.0
0.60000000 0.25000000 0.65000000 1.0
0.58750000 0.25000000 0.66250000 1.0
0.57500000 0.25000000 0.67500000 1.0
0.56250000 0.25000000 0.68750000 1.0
0.55000000 0.25000000 0.70000000 1.0
0.53750000 0.25000000 0.71250000 1.0
0.52500000 0.25000000 0.72500000 1.0
0.51250000 0.25000000 0.73750000 1.0
0.50000000 0.25000000 0.75000000 1.0
0.50000000 0.25000000 0.75000000 1.0
0.50000000 0.26250000 0.73750000 1.0
0.50000000 0.27500000 0.72500000 1.0
0.50000000 0.28750000 0.71250000 1.0
0.50000000 0.30000000 0.70000000 1.0
0.50000000 0.31250000 0.68750000 1.0
0.50000000 0.32500000 0.67500000 1.0
0.50000000 0.33750000 0.66250000 1.0
0.50000000 0.35000000 0.65000000 1.0
0.50000000 0.36250000 0.63750000 1.0
0.50000000 0.37500000 0.62500000 1.0
0.50000000 0.38750000 0.61250000 1.0
0.50000000 0.40000000 0.60000000 1.0
0.50000000 0.41250000 0.58750000 1.0
0.50000000 0.42500000 0.57500000 1.0
0.50000000 0.43750000 0.56250000 1.0
0.50000000 0.45000000 0.55000000 1.0
0.50000000 0.46250000 0.53750000 1.0
0.50000000 0.47500000 0.52500000 1.0
0.50000000 0.48750000 0.51250000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
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0.48611111 0.48611111 0.52777778 1.0
0.47916667 0.47916667 0.54166667 1.0
0.47222222 0.47222222 0.55555556 1.0
0.46527778 0.46527778 0.56944444 1.0
0.45833333 0.45833333 0.58333333 1.0
0.45138889 0.45138889 0.59722222 1.0
0.44444444 0.44444444 0.61111111 1.0
0.43750000 0.43750000 0.62500000 1.0
0.43055556 0.43055556 0.63888889 1.0
0.42361111 0.42361111 0.65277778 1.0
0.41666667 0.41666667 0.66666667 1.0
0.40972222 0.40972222 0.68055556 1.0
0.40277778 0.40277778 0.69444444 1.0
0.39583333 0.39583333 0.70833333 1.0
0.38888889 0.38888889 0.72222222 1.0
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