! Pwscf input file created with ciftopw.py
! Compound: WCl4
&control
calculation = 'bands'
prefix = 'WCl4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 12.7027385548870200
celldm(2) = 1.0000000000000000
celldm(3) = 1.1993453897747721
celldm(4) = 0.5765688284944408
celldm(5) = 0.5765688284944408
celldm(6) = 0.5360699516190418
nat = 10
ntyp = 2
ecutwfc = 80.00000000
ecutrho = 320.00000000
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
Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
W 183.8400 W.rel-pbe-oncvpsp.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
261
0.00000000 0.00000000 0.00000000 1.0
0.01388889 0.01388889 0.00000000 1.0
0.02777778 0.02777778 0.00000000 1.0
0.04166667 0.04166667 0.00000000 1.0
0.05555556 0.05555556 0.00000000 1.0
0.06944444 0.06944444 0.00000000 1.0
0.08333333 0.08333333 0.00000000 1.0
0.09722222 0.09722222 0.00000000 1.0
0.11111111 0.11111111 0.00000000 1.0
0.12500000 0.12500000 0.00000000 1.0
0.13888889 0.13888889 0.00000000 1.0
0.15277778 0.15277778 0.00000000 1.0
0.16666667 0.16666667 0.00000000 1.0
0.18055556 0.18055556 0.00000000 1.0
0.19444444 0.19444444 0.00000000 1.0
0.20833333 0.20833333 0.00000000 1.0
0.22222222 0.22222222 0.00000000 1.0
0.23611111 0.23611111 0.00000000 1.0
0.25000000 0.25000000 0.00000000 1.0
0.26388889 0.26388889 0.00000000 1.0
0.27777778 0.27777778 0.00000000 1.0
0.29166667 0.29166667 0.00000000 1.0
0.30555556 0.30555556 0.00000000 1.0
0.31944444 0.31944444 0.00000000 1.0
0.33333333 0.33333333 0.00000000 1.0
0.34722222 0.34722222 0.00000000 1.0
0.36111111 0.36111111 0.00000000 1.0
0.37500000 0.37500000 0.00000000 1.0
0.38888889 0.38888889 0.00000000 1.0
0.40277778 0.40277778 0.00000000 1.0
0.41666667 0.41666667 0.00000000 1.0
0.43055556 0.43055556 0.00000000 1.0
0.44444444 0.44444444 0.00000000 1.0
0.45833333 0.45833333 0.00000000 1.0
0.47222222 0.47222222 0.00000000 1.0
0.48611111 0.48611111 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50000000 0.50000000 0.00000000 1.0
0.51055738 0.51055738 0.02196086 1.0
0.52111477 0.52111477 0.04392173 1.0
0.53167215 0.53167215 0.06588259 1.0
0.54222954 0.54222954 0.08784346 1.0
0.54222954 0.54222954 0.08784346 1.0
0.54046997 0.54046997 0.10501665 1.0
0.53871041 0.53871041 0.12218983 1.0
0.53695084 0.53695084 0.13936302 1.0
0.53519128 0.53519128 0.15653621 1.0
0.53343172 0.53343172 0.17370940 1.0
0.53167215 0.53167215 0.19088259 1.0
0.52991259 0.52991259 0.20805578 1.0
0.52815302 0.52815302 0.22522897 1.0
0.52639346 0.52639346 0.24240216 1.0
0.52463390 0.52463390 0.25957535 1.0
0.52287433 0.52287433 0.27674854 1.0
0.52111477 0.52111477 0.29392173 1.0
0.51935520 0.51935520 0.31109492 1.0
0.51759564 0.51759564 0.32826811 1.0
0.51583608 0.51583608 0.34544130 1.0
0.51407651 0.51407651 0.36261449 1.0
0.51231695 0.51231695 0.37978767 1.0
0.51055738 0.51055738 0.39696086 1.0
0.50879782 0.50879782 0.41413405 1.0
0.50703826 0.50703826 0.43130724 1.0
0.50527869 0.50527869 0.44848043 1.0
0.50351913 0.50351913 0.46565362 1.0
0.50175956 0.50175956 0.48282681 1.0
0.50000000 0.50000000 0.50000000 1.0
0.50000000 0.50000000 0.50000000 1.0
0.51020295 0.48979705 0.50000000 1.0
0.52040591 0.47959409 0.50000000 1.0
0.53060886 0.46939114 0.50000000 1.0
0.54081182 0.45918818 0.50000000 1.0
0.55101477 0.44898523 0.50000000 1.0
0.56121772 0.43878228 0.50000000 1.0
0.57142068 0.42857932 0.50000000 1.0
0.58162363 0.41837637 0.50000000 1.0
0.59182659 0.40817341 0.50000000 1.0
0.60202954 0.39797046 0.50000000 1.0
0.61223249 0.38776751 0.50000000 1.0
0.62243545 0.37756455 0.50000000 1.0
0.63263840 0.36736160 0.50000000 1.0
0.64284135 0.35715865 0.50000000 1.0
0.65304431 0.34695569 0.50000000 1.0
0.66324726 0.33675274 0.50000000 1.0
0.67345022 0.32654978 0.50000000 1.0
0.68365317 0.31634683 0.50000000 1.0
0.69385612 0.30614388 0.50000000 1.0
0.70405908 0.29594092 0.50000000 1.0
0.71426203 0.28573797 0.50000000 1.0
0.72446499 0.27553501 0.50000000 1.0
0.73466794 0.26533206 0.50000000 1.0
0.74487089 0.25512911 0.50000000 1.0
0.25512911 -0.25512911 0.50000000 1.0
0.24492394 -0.24492394 0.50000000 1.0
0.23471878 -0.23471878 0.50000000 1.0
0.22451361 -0.22451361 0.50000000 1.0
0.21430845 -0.21430845 0.50000000 1.0
0.20410328 -0.20410328 0.50000000 1.0
0.19389812 -0.19389812 0.50000000 1.0
0.18369296 -0.18369296 0.50000000 1.0
0.17348779 -0.17348779 0.50000000 1.0
0.16328263 -0.16328263 0.50000000 1.0
0.15307746 -0.15307746 0.50000000 1.0
0.14287230 -0.14287230 0.50000000 1.0
0.13266714 -0.13266714 0.50000000 1.0
0.12246197 -0.12246197 0.50000000 1.0
0.11225681 -0.11225681 0.50000000 1.0
0.10205164 -0.10205164 0.50000000 1.0
0.09184648 -0.09184648 0.50000000 1.0
0.08164131 -0.08164131 0.50000000 1.0
0.07143615 -0.07143615 0.50000000 1.0
0.06123099 -0.06123099 0.50000000 1.0
0.05102582 -0.05102582 0.50000000 1.0
0.04082066 -0.04082066 0.50000000 1.0
0.03061549 -0.03061549 0.50000000 1.0
0.02041033 -0.02041033 0.50000000 1.0
0.01020516 -0.01020516 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.00000000 0.00000000 0.50000000 1.0
0.01831082 0.01831082 0.51648626 1.0
0.03662164 0.03662164 0.53297252 1.0
0.05493246 0.05493246 0.54945879 1.0
0.07324327 0.07324327 0.56594505 1.0
0.09155409 0.09155409 0.58243131 1.0
0.10986491 0.10986491 0.59891757 1.0
0.12817573 0.12817573 0.61540383 1.0
0.14648655 0.14648655 0.63189009 1.0
0.16479737 0.16479737 0.64837636 1.0
0.18310819 0.18310819 0.66486262 1.0
0.20141900 0.20141900 0.68134888 1.0
0.21972982 0.21972982 0.69783514 1.0
0.23804064 0.23804064 0.71432140 1.0
0.25635146 0.25635146 0.73080766 1.0
0.27466228 0.27466228 0.74729393 1.0
0.29297310 0.29297310 0.76378019 1.0
0.31128392 0.31128392 0.78026645 1.0
0.32959473 0.32959473 0.79675271 1.0
0.34790555 0.34790555 0.81323897 1.0
0.36621637 0.36621637 0.82972524 1.0
0.38452719 0.38452719 0.84621150 1.0
0.40283801 0.40283801 0.86269776 1.0
0.42114883 0.42114883 0.87918402 1.0
0.43945965 0.43945965 0.89567028 1.0
0.45777046 0.45777046 0.91215654 1.0
0.50000000 0.50000000 0.00000000 1.0
0.50973929 0.49026071 0.00000000 1.0
0.51947857 0.48052143 0.00000000 1.0
0.52921786 0.47078214 0.00000000 1.0
0.53895714 0.46104286 0.00000000 1.0
0.54869643 0.45130357 0.00000000 1.0
0.55843571 0.44156429 0.00000000 1.0
0.56817500 0.43182500 0.00000000 1.0
0.57791428 0.42208572 0.00000000 1.0
0.58765357 0.41234643 0.00000000 1.0
0.59739285 0.40260715 0.00000000 1.0
0.60713214 0.39286786 0.00000000 1.0
0.61687142 0.38312858 0.00000000 1.0
0.38312858 -0.38312858 -0.00000000 1.0
0.37304625 -0.37304625 -0.00000000 1.0
0.36296392 -0.36296392 -0.00000000 1.0
0.35288158 -0.35288158 -0.00000000 1.0
0.34279925 -0.34279925 -0.00000000 1.0
0.33271692 -0.33271692 -0.00000000 1.0
0.32263459 -0.32263459 -0.00000000 1.0
0.31255226 -0.31255226 -0.00000000 1.0
0.30246993 -0.30246993 -0.00000000 1.0
0.29238760 -0.29238760 -0.00000000 1.0
0.28230527 -0.28230527 -0.00000000 1.0
0.27222294 -0.27222294 -0.00000000 1.0
0.26214061 -0.26214061 -0.00000000 1.0
0.25205827 -0.25205827 -0.00000000 1.0
0.24197594 -0.24197594 -0.00000000 1.0
0.23189361 -0.23189361 -0.00000000 1.0
0.22181128 -0.22181128 -0.00000000 1.0
0.21172895 -0.21172895 -0.00000000 1.0
0.20164662 -0.20164662 -0.00000000 1.0
0.19156429 -0.19156429 -0.00000000 1.0
0.18148196 -0.18148196 -0.00000000 1.0
0.17139963 -0.17139963 -0.00000000 1.0
0.16131730 -0.16131730 -0.00000000 1.0
0.15123496 -0.15123496 -0.00000000 1.0
0.14115263 -0.14115263 -0.00000000 1.0
0.13107030 -0.13107030 -0.00000000 1.0
0.12098797 -0.12098797 -0.00000000 1.0
0.11090564 -0.11090564 -0.00000000 1.0
0.10082331 -0.10082331 -0.00000000 1.0
0.09074098 -0.09074098 -0.00000000 1.0
0.08065865 -0.08065865 -0.00000000 1.0
0.07057632 -0.07057632 -0.00000000 1.0
0.06049399 -0.06049399 -0.00000000 1.0
0.05041165 -0.05041165 -0.00000000 1.0
0.04032932 -0.04032932 -0.00000000 1.0
0.03024699 -0.03024699 -0.00000000 1.0
0.02016466 -0.02016466 -0.00000000 1.0
0.01008233 -0.01008233 -0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.00000000 0.00000000 0.00000000 1.0
0.01612903 0.00000000 0.00000000 1.0
0.03225806 0.00000000 0.00000000 1.0
0.04838710 0.00000000 -0.00000000 1.0
0.06451613 0.00000000 0.00000000 1.0
0.08064516 0.00000000 0.00000000 1.0
0.09677419 0.00000000 -0.00000000 1.0
0.11290323 0.00000000 0.00000000 1.0
0.12903226 0.00000000 0.00000000 1.0
0.14516129 0.00000000 0.00000000 1.0
0.16129032 0.00000000 0.00000000 1.0
0.17741935 0.00000000 0.00000000 1.0
0.19354839 0.00000000 -0.00000000 1.0
0.20967742 0.00000000 -0.00000000 1.0
0.22580645 0.00000000 0.00000000 1.0
0.24193548 0.00000000 0.00000000 1.0
0.25806452 0.00000000 0.00000000 1.0
0.27419355 0.00000000 0.00000000 1.0
0.29032258 0.00000000 0.00000000 1.0
0.30645161 0.00000000 -0.00000000 1.0
0.32258065 0.00000000 0.00000000 1.0
0.33870968 0.00000000 0.00000000 1.0
0.35483871 0.00000000 0.00000000 1.0
0.37096774 0.00000000 0.00000000 1.0
0.38709677 0.00000000 -0.00000000 1.0
0.40322581 0.00000000 0.00000000 1.0
0.41935484 0.00000000 -0.00000000 1.0
0.43548387 0.00000000 0.00000000 1.0
0.45161290 0.00000000 0.00000000 1.0
0.46774194 0.00000000 0.00000000 1.0
0.48387097 0.00000000 0.00000000 1.0
0.50000000 0.00000000 0.00000000 1.0
0.50000000 0.00000000 0.50000000 1.0
0.48437500 0.00000000 0.48437500 1.0
0.46875000 0.00000000 0.46875000 1.0
0.45312500 0.00000000 0.45312500 1.0
0.43750000 0.00000000 0.43750000 1.0
0.42187500 0.00000000 0.42187500 1.0
0.40625000 0.00000000 0.40625000 1.0
0.39062500 0.00000000 0.39062500 1.0
0.37500000 0.00000000 0.37500000 1.0
0.35937500 0.00000000 0.35937500 1.0
0.34375000 0.00000000 0.34375000 1.0
0.32812500 0.00000000 0.32812500 1.0
0.31250000 0.00000000 0.31250000 1.0
0.29687500 0.00000000 0.29687500 1.0
0.28125000 0.00000000 0.28125000 1.0
0.26562500 0.00000000 0.26562500 1.0
0.25000000 0.00000000 0.25000000 1.0
0.23437500 0.00000000 0.23437500 1.0
0.21875000 0.00000000 0.21875000 1.0
0.20312500 -0.00000000 0.20312500 1.0
0.18750000 0.00000000 0.18750000 1.0
0.17187500 0.00000000 0.17187500 1.0
0.15625000 0.00000000 0.15625000 1.0
0.14062500 0.00000000 0.14062500 1.0
0.12500000 0.00000000 0.12500000 1.0
0.10937500 0.00000000 0.10937500 1.0
0.09375000 0.00000000 0.09375000 1.0
0.07812500 0.00000000 0.07812500 1.0
0.06250000 0.00000000 0.06250000 1.0
0.04687500 0.00000000 0.04687500 1.0
0.03125000 -0.00000000 0.03125000 1.0
0.01562500 -0.00000000 0.01562500 1.0
0.00000000 0.00000000 0.00000000 1.0