! Pwscf input file created with pymatgen.py
! Compound: TaTl3Se4
&control
calculation = 'bands'
prefix = 'TaTl3Se4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 12.8796541086788441
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.3333333333333331
celldm(5) = -0.3333333333333331
celldm(6) = -0.3333333333333331
nat = 8
ntyp = 3
ecutwfc = 45.00000000
ecutrho = 265.00000000
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
Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
Se 78.9600 Se_MT_PBE.UPF
Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
194
0.00000000 0.00000000 0.00000000 1.0
0.01250000 -0.01250000 0.01250000 1.0
0.02500000 -0.02500000 0.02500000 1.0
0.03750000 -0.03750000 0.03750000 1.0
0.05000000 -0.05000000 0.05000000 1.0
0.06250000 -0.06250000 0.06250000 1.0
0.07500000 -0.07500000 0.07500000 1.0
0.08750000 -0.08750000 0.08750000 1.0
0.10000000 -0.10000000 0.10000000 1.0
0.11250000 -0.11250000 0.11250000 1.0
0.12500000 -0.12500000 0.12500000 1.0
0.13750000 -0.13750000 0.13750000 1.0
0.15000000 -0.15000000 0.15000000 1.0
0.16250000 -0.16250000 0.16250000 1.0
0.17500000 -0.17500000 0.17500000 1.0
0.18750000 -0.18750000 0.18750000 1.0
0.20000000 -0.20000000 0.20000000 1.0
0.21250000 -0.21250000 0.21250000 1.0
0.22500000 -0.22500000 0.22500000 1.0
0.23750000 -0.23750000 0.23750000 1.0
0.25000000 -0.25000000 0.25000000 1.0
0.26250000 -0.26250000 0.26250000 1.0
0.27500000 -0.27500000 0.27500000 1.0
0.28750000 -0.28750000 0.28750000 1.0
0.30000000 -0.30000000 0.30000000 1.0
0.31250000 -0.31250000 0.31250000 1.0
0.32500000 -0.32500000 0.32500000 1.0
0.33750000 -0.33750000 0.33750000 1.0
0.35000000 -0.35000000 0.35000000 1.0
0.36250000 -0.36250000 0.36250000 1.0
0.37500000 -0.37500000 0.37500000 1.0
0.38750000 -0.38750000 0.38750000 1.0
0.40000000 -0.40000000 0.40000000 1.0
0.41250000 -0.41250000 0.41250000 1.0
0.42500000 -0.42500000 0.42500000 1.0
0.43750000 -0.43750000 0.43750000 1.0
0.45000000 -0.45000000 0.45000000 1.0
0.46250000 -0.46250000 0.46250000 1.0
0.47500000 -0.47500000 0.47500000 1.0
0.48750000 -0.48750000 0.48750000 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.48275862 -0.48275862 0.50000000 1.0
0.46551724 -0.46551724 0.50000000 1.0
0.44827586 -0.44827586 0.50000000 1.0
0.43103448 -0.43103448 0.50000000 1.0
0.41379310 -0.41379310 0.50000000 1.0
0.39655172 -0.39655172 0.50000000 1.0
0.37931034 -0.37931034 0.50000000 1.0
0.36206897 -0.36206897 0.50000000 1.0
0.34482759 -0.34482759 0.50000000 1.0
0.32758621 -0.32758621 0.50000000 1.0
0.31034483 -0.31034483 0.50000000 1.0
0.29310345 -0.29310345 0.50000000 1.0
0.27586207 -0.27586207 0.50000000 1.0
0.25862069 -0.25862069 0.50000000 1.0
0.24137931 -0.24137931 0.50000000 1.0
0.22413793 -0.22413793 0.50000000 1.0
0.20689655 -0.20689655 0.50000000 1.0
0.18965517 -0.18965517 0.50000000 1.0
0.17241379 -0.17241379 0.50000000 1.0
0.15517241 -0.15517241 0.50000000 1.0
0.13793103 -0.13793103 0.50000000 1.0
0.12068966 -0.12068966 0.50000000 1.0
0.10344828 -0.10344828 0.50000000 1.0
0.08620690 -0.08620690 0.50000000 1.0
0.06896552 -0.06896552 0.50000000 1.0
0.05172414 -0.05172414 0.50000000 1.0
0.03448276 -0.03448276 0.50000000 1.0
0.01724138 -0.01724138 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
0.00714286 0.00714286 0.00714286 1.0
0.01428571 0.01428571 0.01428571 1.0
0.02142857 0.02142857 0.02142857 1.0
0.02857143 0.02857143 0.02857143 1.0
0.03571429 0.03571429 0.03571429 1.0
0.04285714 0.04285714 0.04285714 1.0
0.05000000 0.05000000 0.05000000 1.0
0.05714286 0.05714286 0.05714286 1.0
0.06428571 0.06428571 0.06428571 1.0
0.07142857 0.07142857 0.07142857 1.0
0.07857143 0.07857143 0.07857143 1.0
0.08571429 0.08571429 0.08571429 1.0
0.09285714 0.09285714 0.09285714 1.0
0.10000000 0.10000000 0.10000000 1.0
0.10714286 0.10714286 0.10714286 1.0
0.11428571 0.11428571 0.11428571 1.0
0.12142857 0.12142857 0.12142857 1.0
0.12857143 0.12857143 0.12857143 1.0
0.13571429 0.13571429 0.13571429 1.0
0.14285714 0.14285714 0.14285714 1.0
0.15000000 0.15000000 0.15000000 1.0
0.15714286 0.15714286 0.15714286 1.0
0.16428571 0.16428571 0.16428571 1.0
0.17142857 0.17142857 0.17142857 1.0
0.17857143 0.17857143 0.17857143 1.0
0.18571429 0.18571429 0.18571429 1.0
0.19285714 0.19285714 0.19285714 1.0
0.20000000 0.20000000 0.20000000 1.0
0.20714286 0.20714286 0.20714286 1.0
0.21428571 0.21428571 0.21428571 1.0
0.22142857 0.22142857 0.22142857 1.0
0.22857143 0.22857143 0.22857143 1.0
0.23571429 0.23571429 0.23571429 1.0
0.24285714 0.24285714 0.24285714 1.0
0.25000000 0.25000000 0.25000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.25714286 0.22857143 0.25714286 1.0
0.26428571 0.20714286 0.26428571 1.0
0.27142857 0.18571429 0.27142857 1.0
0.27857143 0.16428571 0.27857143 1.0
0.28571429 0.14285714 0.28571429 1.0
0.29285714 0.12142857 0.29285714 1.0
0.30000000 0.10000000 0.30000000 1.0
0.30714286 0.07857143 0.30714286 1.0
0.31428571 0.05714286 0.31428571 1.0
0.32142857 0.03571429 0.32142857 1.0
0.32857143 0.01428571 0.32857143 1.0
0.33571429 -0.00714286 0.33571429 1.0
0.34285714 -0.02857143 0.34285714 1.0
0.35000000 -0.05000000 0.35000000 1.0
0.35714286 -0.07142857 0.35714286 1.0
0.36428571 -0.09285714 0.36428571 1.0
0.37142857 -0.11428571 0.37142857 1.0
0.37857143 -0.13571429 0.37857143 1.0
0.38571429 -0.15714286 0.38571429 1.0
0.39285714 -0.17857143 0.39285714 1.0
0.40000000 -0.20000000 0.40000000 1.0
0.40714286 -0.22142857 0.40714286 1.0
0.41428571 -0.24285714 0.41428571 1.0
0.42142857 -0.26428571 0.42142857 1.0
0.42857143 -0.28571429 0.42857143 1.0
0.43571429 -0.30714286 0.43571429 1.0
0.44285714 -0.32857143 0.44285714 1.0
0.45000000 -0.35000000 0.45000000 1.0
0.45714286 -0.37142857 0.45714286 1.0
0.46428571 -0.39285714 0.46428571 1.0
0.47142857 -0.41428571 0.47142857 1.0
0.47857143 -0.43571429 0.47857143 1.0
0.48571429 -0.45714286 0.48571429 1.0
0.49285714 -0.47857143 0.49285714 1.0
0.50000000 -0.50000000 0.50000000 1.0
0.25000000 0.25000000 0.25000000 1.0
0.23750000 0.23750000 0.26250000 1.0
0.22500000 0.22500000 0.27500000 1.0
0.21250000 0.21250000 0.28750000 1.0
0.20000000 0.20000000 0.30000000 1.0
0.18750000 0.18750000 0.31250000 1.0
0.17500000 0.17500000 0.32500000 1.0
0.16250000 0.16250000 0.33750000 1.0
0.15000000 0.15000000 0.35000000 1.0
0.13750000 0.13750000 0.36250000 1.0
0.12500000 0.12500000 0.37500000 1.0
0.11250000 0.11250000 0.38750000 1.0
0.10000000 0.10000000 0.40000000 1.0
0.08750000 0.08750000 0.41250000 1.0
0.07500000 0.07500000 0.42500000 1.0
0.06250000 0.06250000 0.43750000 1.0
0.05000000 0.05000000 0.45000000 1.0
0.03750000 0.03750000 0.46250000 1.0
0.02500000 0.02500000 0.47500000 1.0
0.01250000 0.01250000 0.48750000 1.0
0.00000000 0.00000000 0.50000000 1.0