! Pwscf input file created with ciftopw.py ! Compound: RbTlO2 &control calculation = 'bands' prefix = 'RbTlO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6329731921034742 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8662152828258921 celldm(5) = 0.8662152828258921 celldm(6) = 0.8662152828258921 nat = 4 ntyp = 3 ecutwfc = 47.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-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 348 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.02777778 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.04629630 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06481481 0.00000000 0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.08333333 -0.00000000 0.00000000 1.0 0.09259259 0.00000000 0.00000000 1.0 0.10185185 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12037037 0.00000000 0.00000000 1.0 0.12962963 0.00000000 0.00000000 1.0 0.13888889 0.00000000 0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.15740741 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.17592593 0.00000000 0.00000000 1.0 0.18518519 0.00000000 0.00000000 1.0 0.19444444 0.00000000 0.00000000 1.0 0.20370370 0.00000000 0.00000000 1.0 0.21296296 -0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23148148 0.00000000 0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.25925926 0.00000000 0.00000000 1.0 0.26851852 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28703704 -0.00000000 0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.30555556 0.00000000 0.00000000 1.0 0.31481481 0.00000000 0.00000000 1.0 0.32407407 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34259259 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.36111111 0.00000000 0.00000000 1.0 0.37037037 0.00000000 0.00000000 1.0 0.37962963 -0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.39814815 0.00000000 0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.42592593 -0.00000000 0.00000000 1.0 0.43518519 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45370370 0.00000000 0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.47222222 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.49074074 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00538198 -0.00538198 1.0 0.50000000 0.01076396 -0.01076396 1.0 0.50000000 0.01614594 -0.01614594 1.0 0.50000000 0.02152791 -0.02152791 1.0 0.50000000 0.02690989 -0.02690989 1.0 0.50000000 0.03229187 -0.03229187 1.0 0.50000000 0.03767385 -0.03767385 1.0 0.50000000 0.04305583 -0.04305583 1.0 0.50000000 0.04843781 -0.04843781 1.0 0.50000000 0.05381978 -0.05381978 1.0 0.50000000 0.05920176 -0.05920176 1.0 0.50000000 0.06458374 -0.06458374 1.0 0.50000000 0.06996572 -0.06996572 1.0 0.50000000 0.07534770 -0.07534770 1.0 0.50000000 0.08072968 -0.08072968 1.0 0.50000000 0.08611165 -0.08611165 1.0 0.50000000 0.09149363 -0.09149363 1.0 0.50000000 0.09687561 -0.09687561 1.0 0.50000000 0.10225759 -0.10225759 1.0 0.50000000 0.10763957 -0.10763957 1.0 0.50000000 0.11302155 -0.11302155 1.0 0.50000000 0.11840353 -0.11840353 1.0 0.50000000 0.12378550 -0.12378550 1.0 0.50000000 0.12916748 -0.12916748 1.0 0.50000000 0.13454946 -0.13454946 1.0 0.50000000 0.13993144 -0.13993144 1.0 0.50000000 0.14531342 -0.14531342 1.0 0.50000000 0.15069540 -0.15069540 1.0 0.50000000 0.15607737 -0.15607737 1.0 0.50000000 0.16145935 -0.16145935 1.0 0.50000000 0.16684133 -0.16684133 1.0 0.50000000 0.17222331 -0.17222331 1.0 0.50000000 0.17760529 -0.17760529 1.0 0.50000000 0.18298727 -0.18298727 1.0 0.81701273 0.50000000 0.18298727 1.0 0.81154700 0.50000000 0.18845300 1.0 0.80608126 0.50000000 0.19391874 1.0 0.80061552 0.50000000 0.19938448 1.0 0.79514979 0.50000000 0.20485021 1.0 0.78968405 0.50000000 0.21031595 1.0 0.78421831 0.50000000 0.21578169 1.0 0.77875258 0.50000000 0.22124742 1.0 0.77328684 0.50000000 0.22671316 1.0 0.76782110 0.50000000 0.23217890 1.0 0.76235537 0.50000000 0.23764463 1.0 0.75688963 0.50000000 0.24311037 1.0 0.75142389 0.50000000 0.24857611 1.0 0.74595816 0.50000000 0.25404184 1.0 0.74049242 0.50000000 0.25950758 1.0 0.73502668 0.50000000 0.26497332 1.0 0.72956094 0.50000000 0.27043906 1.0 0.72409521 0.50000000 0.27590479 1.0 0.71862947 0.50000000 0.28137053 1.0 0.71316373 0.50000000 0.28683627 1.0 0.70769800 0.50000000 0.29230200 1.0 0.70223226 0.50000000 0.29776774 1.0 0.69676652 0.50000000 0.30323348 1.0 0.69130079 0.50000000 0.30869921 1.0 0.68583505 0.50000000 0.31416495 1.0 0.68036931 0.50000000 0.31963069 1.0 0.67490358 0.50000000 0.32509642 1.0 0.66943784 0.50000000 0.33056216 1.0 0.66397210 0.50000000 0.33602790 1.0 0.65850637 0.50000000 0.34149363 1.0 0.65304063 0.50000000 0.34695937 1.0 0.64757489 0.50000000 0.35242511 1.0 0.64210916 0.50000000 0.35789084 1.0 0.63664342 0.50000000 0.36335658 1.0 0.63117768 0.50000000 0.36882232 1.0 0.62571195 0.50000000 0.37428805 1.0 0.62024621 0.50000000 0.37975379 1.0 0.61478047 0.50000000 0.38521953 1.0 0.60931474 0.50000000 0.39068526 1.0 0.60384900 0.50000000 0.39615100 1.0 0.59838326 0.50000000 0.40161674 1.0 0.59291753 0.50000000 0.40708247 1.0 0.58745179 0.50000000 0.41254821 1.0 0.58198605 0.50000000 0.41801395 1.0 0.57652031 0.50000000 0.42347969 1.0 0.57105458 0.50000000 0.42894542 1.0 0.56558884 0.50000000 0.43441116 1.0 0.56012310 0.50000000 0.43987690 1.0 0.55465737 0.50000000 0.44534263 1.0 0.54919163 0.50000000 0.45080837 1.0 0.54372589 0.50000000 0.45627411 1.0 0.53826016 0.50000000 0.46173984 1.0 0.53279442 0.50000000 0.46720558 1.0 0.52732868 0.50000000 0.47267132 1.0 0.52186295 0.50000000 0.47813705 1.0 0.51639721 0.50000000 0.48360279 1.0 0.51093147 0.50000000 0.48906853 1.0 0.50546574 0.50000000 0.49453426 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48000000 0.48000000 0.48000000 1.0 0.46000000 0.46000000 0.46000000 1.0 0.44000000 0.44000000 0.44000000 1.0 0.42000000 0.42000000 0.42000000 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38000000 0.38000000 0.38000000 1.0 0.36000000 0.36000000 0.36000000 1.0 0.34000000 0.34000000 0.34000000 1.0 0.32000000 0.32000000 0.32000000 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28000000 0.28000000 0.28000000 1.0 0.26000000 0.26000000 0.26000000 1.0 0.24000000 0.24000000 0.24000000 1.0 0.22000000 0.22000000 0.22000000 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18000000 0.18000000 0.18000000 1.0 0.16000000 0.16000000 0.16000000 1.0 0.14000000 0.14000000 0.14000000 1.0 0.12000000 0.12000000 0.12000000 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08000000 0.08000000 0.08000000 1.0 0.06000000 0.06000000 0.06000000 1.0 0.04000000 0.04000000 0.04000000 1.0 0.02000000 0.02000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00542053 0.00000000 -0.00542053 1.0 0.01084107 0.00000000 -0.01084107 1.0 0.01626160 0.00000000 -0.01626160 1.0 0.02168214 0.00000000 -0.02168214 1.0 0.02710267 0.00000000 -0.02710267 1.0 0.03252320 0.00000000 -0.03252320 1.0 0.03794374 0.00000000 -0.03794374 1.0 0.04336427 0.00000000 -0.04336427 1.0 0.04878480 0.00000000 -0.04878480 1.0 0.05420534 0.00000000 -0.05420534 1.0 0.05962587 0.00000000 -0.05962587 1.0 0.06504641 0.00000000 -0.06504641 1.0 0.07046694 0.00000000 -0.07046694 1.0 0.07588747 0.00000000 -0.07588747 1.0 0.08130801 0.00000000 -0.08130801 1.0 0.08672854 0.00000000 -0.08672854 1.0 0.09214908 0.00000000 -0.09214908 1.0 0.09756961 0.00000000 -0.09756961 1.0 0.10299014 0.00000000 -0.10299014 1.0 0.10841068 0.00000000 -0.10841068 1.0 0.11383121 0.00000000 -0.11383121 1.0 0.11925174 0.00000000 -0.11925174 1.0 0.12467228 0.00000000 -0.12467228 1.0 0.13009281 0.00000000 -0.13009281 1.0 0.13551335 0.00000000 -0.13551335 1.0 0.14093388 0.00000000 -0.14093388 1.0 0.14635441 0.00000000 -0.14635441 1.0 0.15177495 0.00000000 -0.15177495 1.0 0.15719548 0.00000000 -0.15719548 1.0 0.16261602 0.00000000 -0.16261602 1.0 0.16803655 0.00000000 -0.16803655 1.0 0.17345708 0.00000000 -0.17345708 1.0 0.17887762 -0.00000000 -0.17887762 1.0 0.18429815 0.00000000 -0.18429815 1.0 0.18971869 0.00000000 -0.18971869 1.0 0.19513922 0.00000000 -0.19513922 1.0 0.20055975 0.00000000 -0.20055975 1.0 0.20598029 0.00000000 -0.20598029 1.0 0.21140082 0.00000000 -0.21140082 1.0 0.21682135 0.00000000 -0.21682135 1.0 0.22224189 0.00000000 -0.22224189 1.0 0.22766242 0.00000000 -0.22766242 1.0 0.23308296 0.00000000 -0.23308296 1.0 0.23850349 0.00000000 -0.23850349 1.0 0.24392402 0.00000000 -0.24392402 1.0 0.24934456 0.00000000 -0.24934456 1.0 0.25476509 0.00000000 -0.25476509 1.0 0.26018563 0.00000000 -0.26018563 1.0 0.26560616 0.00000000 -0.26560616 1.0 0.27102669 0.00000000 -0.27102669 1.0 0.27644723 0.00000000 -0.27644723 1.0 0.28186776 0.00000000 -0.28186776 1.0 0.28728829 0.00000000 -0.28728829 1.0 0.29270883 0.00000000 -0.29270883 1.0 0.29812936 0.00000000 -0.29812936 1.0 0.30354990 0.00000000 -0.30354990 1.0 0.30897043 0.00000000 -0.30897043 1.0 0.31439096 0.00000000 -0.31439096 1.0 0.31981150 0.00000000 -0.31981150 1.0 0.32523203 0.00000000 -0.32523203 1.0 0.33065257 0.00000000 -0.33065257 1.0 0.33607310 0.00000000 -0.33607310 1.0 0.34149363 0.00000000 -0.34149363 1.0 0.65850637 0.34149363 0.00000000 1.0 0.65304063 0.34695937 0.00000000 1.0 0.64757489 0.35242511 0.00000000 1.0 0.64210916 0.35789084 0.00000000 1.0 0.63664342 0.36335658 0.00000000 1.0 0.63117768 0.36882232 0.00000000 1.0 0.62571195 0.37428805 0.00000000 1.0 0.62024621 0.37975379 0.00000000 1.0 0.61478047 0.38521953 0.00000000 1.0 0.60931474 0.39068526 0.00000000 1.0 0.60384900 0.39615100 0.00000000 1.0 0.59838326 0.40161674 0.00000000 1.0 0.59291753 0.40708247 0.00000000 1.0 0.58745179 0.41254821 0.00000000 1.0 0.58198605 0.41801395 0.00000000 1.0 0.57652031 0.42347969 0.00000000 1.0 0.57105458 0.42894542 0.00000000 1.0 0.56558884 0.43441116 0.00000000 1.0 0.56012310 0.43987690 0.00000000 1.0 0.55465737 0.44534263 0.00000000 1.0 0.54919163 0.45080837 0.00000000 1.0 0.54372589 0.45627411 0.00000000 1.0 0.53826016 0.46173984 0.00000000 1.0 0.53279442 0.46720558 0.00000000 1.0 0.52732868 0.47267132 0.00000000 1.0 0.52186295 0.47813705 0.00000000 1.0 0.51639721 0.48360279 0.00000000 1.0 0.51093147 0.48906853 0.00000000 1.0 0.50546574 0.49453426 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51761182 0.51761182 0.02033192 1.0 0.53522364 0.53522364 0.04066384 1.0 0.55283546 0.55283546 0.06099576 1.0 0.57044727 0.57044727 0.08132767 1.0 0.58805909 0.58805909 0.10165959 1.0 0.60567091 0.60567091 0.12199151 1.0 0.62328273 0.62328273 0.14232343 1.0 0.64089455 0.64089455 0.16265535 1.0 0.65850637 0.65850637 0.18298727 1.0 0.65850637 0.65850637 0.18298727 1.0 0.65533624 0.65533624 0.18932752 1.0 0.65216611 0.65216611 0.19566778 1.0 0.64899598 0.64899598 0.20200803 1.0 0.64582586 0.64582586 0.20834829 1.0 0.64265573 0.64265573 0.21468854 1.0 0.63948560 0.63948560 0.22102879 1.0 0.63631548 0.63631548 0.22736905 1.0 0.63314535 0.63314535 0.23370930 1.0 0.62997522 0.62997522 0.24004956 1.0 0.62680509 0.62680509 0.24638981 1.0 0.62363497 0.62363497 0.25273007 1.0 0.62046484 0.62046484 0.25907032 1.0 0.61729471 0.61729471 0.26541058 1.0 0.61412458 0.61412458 0.27175083 1.0 0.61095446 0.61095446 0.27809109 1.0 0.60778433 0.60778433 0.28443134 1.0 0.60461420 0.60461420 0.29077160 1.0 0.60144407 0.60144407 0.29711185 1.0 0.59827395 0.59827395 0.30345211 1.0 0.59510382 0.59510382 0.30979236 1.0 0.59193369 0.59193369 0.31613261 1.0 0.58876357 0.58876357 0.32247287 1.0 0.58559344 0.58559344 0.32881312 1.0 0.58242331 0.58242331 0.33515338 1.0 0.57925318 0.57925318 0.34149363 1.0 0.57608306 0.57608306 0.34783389 1.0 0.57291293 0.57291293 0.35417414 1.0 0.56974280 0.56974280 0.36051440 1.0 0.56657267 0.56657267 0.36685465 1.0 0.56340255 0.56340255 0.37319491 1.0 0.56023242 0.56023242 0.37953516 1.0 0.55706229 0.55706229 0.38587542 1.0 0.55389216 0.55389216 0.39221567 1.0 0.55072204 0.55072204 0.39855593 1.0 0.54755191 0.54755191 0.40489618 1.0 0.54438178 0.54438178 0.41123643 1.0 0.54121166 0.54121166 0.41757669 1.0 0.53804153 0.53804153 0.42391694 1.0 0.53487140 0.53487140 0.43025720 1.0 0.53170127 0.53170127 0.43659745 1.0 0.52853115 0.52853115 0.44293771 1.0 0.52536102 0.52536102 0.44927796 1.0 0.52219089 0.52219089 0.45561822 1.0 0.51902076 0.51902076 0.46195847 1.0 0.51585064 0.51585064 0.46829873 1.0 0.51268051 0.51268051 0.47463898 1.0 0.50951038 0.50951038 0.48097924 1.0 0.50634025 0.50634025 0.48731949 1.0 0.50317013 0.50317013 0.49365975 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51864781 0.02008786 0.02008786 1.0 0.53729562 0.04017572 0.04017572 1.0 0.55594342 0.06026358 0.06026358 1.0 0.57459123 0.08035144 0.08035144 1.0 0.59323904 0.10043930 0.10043930 1.0 0.61188685 0.12052716 0.12052716 1.0 0.63053465 0.14061503 0.14061503 1.0 0.64918246 0.16070289 0.16070289 1.0 0.66783027 0.18079075 0.18079075 1.0 0.68647808 0.20087861 0.20087861 1.0 0.70512589 0.22096647 0.22096647 1.0 0.72377369 0.24105433 0.24105433 1.0 0.74242150 0.26114219 0.26114219 1.0 0.76106931 0.28123005 0.28123005 1.0 0.77971712 0.30131791 0.30131791 1.0 0.79836493 0.32140577 0.32140577 1.0 0.81701273 0.34149363 0.34149363 1.0