! Pwscf input file created with ciftopw.py ! Compound: WBr6 &control calculation = 'bands' prefix = 'WBr6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0613138389558632 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5721030309602451 celldm(5) = 0.5721030309602451 celldm(6) = 0.5721030309602451 nat = 7 ntyp = 2 ecutwfc = 56.00000000 ecutrho = 374.00000000 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 W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 220 0.00000000 0.00000000 0.00000000 1.0 0.01666667 -0.00000000 -0.00000000 1.0 0.03333333 -0.00000000 -0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06666667 -0.00000000 -0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11666667 -0.00000000 0.00000000 1.0 0.13333333 -0.00000000 -0.00000000 1.0 0.15000000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.18333333 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21666667 0.00000000 0.00000000 1.0 0.23333333 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26666667 -0.00000000 -0.00000000 1.0 0.28333333 -0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31666667 -0.00000000 0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.35000000 -0.00000000 -0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.38333333 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.45000000 -0.00000000 -0.00000000 1.0 0.46666667 -0.00000000 0.00000000 1.0 0.48333333 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01013855 -0.01013855 1.0 0.50000000 0.02027709 -0.02027709 1.0 0.50000000 0.03041564 -0.03041564 1.0 0.50000000 0.04055418 -0.04055418 1.0 0.50000000 0.05069273 -0.05069273 1.0 0.50000000 0.06083127 -0.06083127 1.0 0.50000000 0.07096982 -0.07096982 1.0 0.50000000 0.08110836 -0.08110836 1.0 0.50000000 0.09124691 -0.09124691 1.0 0.50000000 0.10138545 -0.10138545 1.0 0.50000000 0.11152400 -0.11152400 1.0 0.50000000 0.12166254 -0.12166254 1.0 0.50000000 0.13180109 -0.13180109 1.0 0.50000000 0.14193964 -0.14193964 1.0 0.50000000 0.15207818 -0.15207818 1.0 0.50000000 0.16221673 -0.16221673 1.0 0.50000000 0.17235527 -0.17235527 1.0 0.50000000 0.18249382 -0.18249382 1.0 0.50000000 0.19263236 -0.19263236 1.0 0.50000000 0.20277091 -0.20277091 1.0 0.50000000 0.21290945 -0.21290945 1.0 0.50000000 0.22304800 -0.22304800 1.0 0.50000000 0.23318654 -0.23318654 1.0 0.76681346 0.50000000 0.23318654 1.0 0.75693148 0.50000000 0.24306852 1.0 0.74704950 0.50000000 0.25295050 1.0 0.73716752 0.50000000 0.26283248 1.0 0.72728554 0.50000000 0.27271446 1.0 0.71740356 0.50000000 0.28259644 1.0 0.70752158 0.50000000 0.29247842 1.0 0.69763960 0.50000000 0.30236040 1.0 0.68775762 0.50000000 0.31224238 1.0 0.67787564 0.50000000 0.32212436 1.0 0.66799366 0.50000000 0.33200634 1.0 0.65811168 0.50000000 0.34188832 1.0 0.64822970 0.50000000 0.35177030 1.0 0.63834772 0.50000000 0.36165228 1.0 0.62846574 0.50000000 0.37153426 1.0 0.61858376 0.50000000 0.38141624 1.0 0.60870178 0.50000000 0.39129822 1.0 0.59881980 0.50000000 0.40118020 1.0 0.58893782 0.50000000 0.41106218 1.0 0.57905584 0.50000000 0.42094416 1.0 0.56917386 0.50000000 0.43082614 1.0 0.55929188 0.50000000 0.44070812 1.0 0.54940990 0.50000000 0.45059010 1.0 0.53952792 0.50000000 0.46047208 1.0 0.52964594 0.50000000 0.47035406 1.0 0.51976396 0.50000000 0.48023604 1.0 0.50988198 0.50000000 0.49011802 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48148148 0.48148148 0.48148148 1.0 0.46296296 0.46296296 0.46296296 1.0 0.44444444 0.44444444 0.44444444 1.0 0.42592593 0.42592593 0.42592593 1.0 0.40740741 0.40740741 0.40740741 1.0 0.38888889 0.38888889 0.38888889 1.0 0.37037037 0.37037037 0.37037037 1.0 0.35185185 0.35185185 0.35185185 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31481481 0.31481481 0.31481481 1.0 0.29629630 0.29629630 0.29629630 1.0 0.27777778 0.27777778 0.27777778 1.0 0.25925926 0.25925926 0.25925926 1.0 0.24074074 0.24074074 0.24074074 1.0 0.22222222 0.22222222 0.22222222 1.0 0.20370370 0.20370370 0.20370370 1.0 0.18518519 0.18518519 0.18518519 1.0 0.16666667 0.16666667 0.16666667 1.0 0.14814815 0.14814815 0.14814815 1.0 0.12962963 0.12962963 0.12962963 1.0 0.11111111 0.11111111 0.11111111 1.0 0.09259259 0.09259259 0.09259259 1.0 0.07407407 0.07407407 0.07407407 1.0 0.05555556 0.05555556 0.05555556 1.0 0.03703704 0.03703704 0.03703704 1.0 0.01851852 0.01851852 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00990793 0.00000000 -0.00990793 1.0 0.01981585 0.00000000 -0.01981585 1.0 0.02972378 0.00000000 -0.02972378 1.0 0.03963171 0.00000000 -0.03963171 1.0 0.04953963 0.00000000 -0.04953963 1.0 0.05944756 0.00000000 -0.05944756 1.0 0.06935548 0.00000000 -0.06935548 1.0 0.07926341 0.00000000 -0.07926341 1.0 0.08917134 0.00000000 -0.08917134 1.0 0.09907926 0.00000000 -0.09907926 1.0 0.10898719 0.00000000 -0.10898719 1.0 0.11889512 0.00000000 -0.11889512 1.0 0.12880304 0.00000000 -0.12880304 1.0 0.13871097 0.00000000 -0.13871097 1.0 0.14861889 0.00000000 -0.14861889 1.0 0.15852682 0.00000000 -0.15852682 1.0 0.16843475 -0.00000000 -0.16843475 1.0 0.17834267 0.00000000 -0.17834267 1.0 0.18825060 -0.00000000 -0.18825060 1.0 0.19815853 0.00000000 -0.19815853 1.0 0.20806645 -0.00000000 -0.20806645 1.0 0.21797438 0.00000000 -0.21797438 1.0 0.22788230 0.00000000 -0.22788230 1.0 0.23779023 0.00000000 -0.23779023 1.0 0.24769816 -0.00000000 -0.24769816 1.0 0.25760608 0.00000000 -0.25760608 1.0 0.26751401 0.00000000 -0.26751401 1.0 0.27742194 0.00000000 -0.27742194 1.0 0.28732986 0.00000000 -0.28732986 1.0 0.29723779 0.00000000 -0.29723779 1.0 0.30714571 -0.00000000 -0.30714571 1.0 0.31705364 0.00000000 -0.31705364 1.0 0.32696157 -0.00000000 -0.32696157 1.0 0.33686949 -0.00000000 -0.33686949 1.0 0.34677742 -0.00000000 -0.34677742 1.0 0.35668535 0.00000000 -0.35668535 1.0 0.36659327 0.00000000 -0.36659327 1.0 0.63340673 0.36659327 0.00000000 1.0 0.62387768 0.37612232 0.00000000 1.0 0.61434862 0.38565138 0.00000000 1.0 0.60481957 0.39518043 0.00000000 1.0 0.59529052 0.40470948 0.00000000 1.0 0.58576147 0.41423853 0.00000000 1.0 0.57623242 0.42376758 0.00000000 1.0 0.56670336 0.43329664 0.00000000 1.0 0.55717431 0.44282569 0.00000000 1.0 0.54764526 0.45235474 0.00000000 1.0 0.53811621 0.46188379 0.00000000 1.0 0.52858716 0.47141284 0.00000000 1.0 0.51905810 0.48094190 0.00000000 1.0 0.50952905 0.49047095 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51212788 0.51212788 0.02119878 1.0 0.52425577 0.52425577 0.04239755 1.0 0.53638365 0.53638365 0.06359633 1.0 0.54851154 0.54851154 0.08479511 1.0 0.56063942 0.56063942 0.10599388 1.0 0.57276731 0.57276731 0.12719266 1.0 0.58489519 0.58489519 0.14839144 1.0 0.59702308 0.59702308 0.16959021 1.0 0.60915096 0.60915096 0.19078899 1.0 0.62127884 0.62127884 0.21198777 1.0 0.63340673 0.63340673 0.23318654 1.0 0.63340673 0.63340673 0.23318654 1.0 0.62760644 0.62760644 0.24478713 1.0 0.62180614 0.62180614 0.25638771 1.0 0.61600585 0.61600585 0.26798830 1.0 0.61020556 0.61020556 0.27958888 1.0 0.60440527 0.60440527 0.29118947 1.0 0.59860497 0.59860497 0.30279005 1.0 0.59280468 0.59280468 0.31439064 1.0 0.58700439 0.58700439 0.32599122 1.0 0.58120410 0.58120410 0.33759181 1.0 0.57540380 0.57540380 0.34919239 1.0 0.56960351 0.56960351 0.36079298 1.0 0.56380322 0.56380322 0.37239356 1.0 0.55800293 0.55800293 0.38399415 1.0 0.55220263 0.55220263 0.39559473 1.0 0.54640234 0.54640234 0.40719532 1.0 0.54060205 0.54060205 0.41879590 1.0 0.53480176 0.53480176 0.43039649 1.0 0.52900146 0.52900146 0.44199707 1.0 0.52320117 0.52320117 0.45359766 1.0 0.51740088 0.51740088 0.46519824 1.0 0.51160059 0.51160059 0.47679883 1.0 0.50580029 0.50580029 0.48839941 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51404281 0.01929438 0.01929438 1.0 0.52808563 0.03858877 0.03858877 1.0 0.54212844 0.05788315 0.05788315 1.0 0.55617125 0.07717753 0.07717753 1.0 0.57021407 0.09647191 0.09647191 1.0 0.58425688 0.11576630 0.11576630 1.0 0.59829969 0.13506068 0.13506068 1.0 0.61234251 0.15435506 0.15435506 1.0 0.62638532 0.17364944 0.17364944 1.0 0.64042814 0.19294383 0.19294383 1.0 0.65447095 0.21223821 0.21223821 1.0 0.66851376 0.23153259 0.23153259 1.0 0.68255658 0.25082698 0.25082698 1.0 0.69659939 0.27012136 0.27012136 1.0 0.71064220 0.28941574 0.28941574 1.0 0.72468502 0.30871012 0.30871012 1.0 0.73872783 0.32800451 0.32800451 1.0 0.75277064 0.34729889 0.34729889 1.0 0.76681346 0.36659327 0.36659327 1.0