! Pwscf input file created with pymatgen.py ! Compound: TlCuS2 &control calculation = 'bands' prefix = 'TlCuS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9484781468050585 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6671035190390145 celldm(5) = -0.6671035190390145 celldm(6) = 0.3342070380780297 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01250000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.03750000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.08750000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11250000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13750000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16250000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21250000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.23750000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26250000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.28750000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.33750000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36250000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.38750000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41250000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46250000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.48750000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01247544 0.01247544 0.50000000 1.0 -0.02495089 0.02495089 0.50000000 1.0 -0.03742633 0.03742633 0.50000000 1.0 -0.04990177 0.04990177 0.50000000 1.0 -0.06237722 0.06237722 0.50000000 1.0 -0.07485266 0.07485266 0.50000000 1.0 -0.08732810 0.08732810 0.50000000 1.0 -0.09980355 0.09980355 0.50000000 1.0 -0.11227899 0.11227899 0.50000000 1.0 -0.12475443 0.12475443 0.50000000 1.0 -0.12475443 0.12475443 0.50000000 1.0 -0.13328274 0.13328274 0.49147169 1.0 -0.14181105 0.14181105 0.48294338 1.0 -0.15033936 0.15033936 0.47441507 1.0 -0.15886766 0.15886766 0.46588677 1.0 -0.16739597 0.16739597 0.45735846 1.0 -0.17592428 0.17592428 0.44883015 1.0 -0.18445259 0.18445259 0.44030184 1.0 -0.19298090 0.19298090 0.43177353 1.0 -0.20150921 0.20150921 0.42324522 1.0 -0.21003752 0.21003752 0.41471692 1.0 -0.21856582 0.21856582 0.40618861 1.0 -0.22709413 0.22709413 0.39766030 1.0 -0.23562244 0.23562244 0.38913199 1.0 -0.24415075 0.24415075 0.38060368 1.0 -0.25267906 0.25267906 0.37207537 1.0 -0.26120737 0.26120737 0.36354707 1.0 -0.26973567 0.26973567 0.35501876 1.0 -0.27826398 0.27826398 0.34649045 1.0 -0.28679229 0.28679229 0.33796214 1.0 -0.29532060 0.29532060 0.32943383 1.0 -0.30384891 0.30384891 0.32090552 1.0 -0.31237722 0.31237722 0.31237722 1.0 -0.31237722 0.31237722 0.31237722 1.0 -0.30370007 0.30370007 0.30370007 1.0 -0.29502293 0.29502293 0.29502293 1.0 -0.28634578 0.28634578 0.28634578 1.0 -0.27766864 0.27766864 0.27766864 1.0 -0.26899149 0.26899149 0.26899149 1.0 -0.26031435 0.26031435 0.26031435 1.0 -0.25163720 0.25163720 0.25163720 1.0 -0.24296006 0.24296006 0.24296006 1.0 -0.23428291 0.23428291 0.23428291 1.0 -0.22560577 0.22560577 0.22560577 1.0 -0.21692862 0.21692862 0.21692862 1.0 -0.20825148 0.20825148 0.20825148 1.0 -0.19957433 0.19957433 0.19957433 1.0 -0.19089719 0.19089719 0.19089719 1.0 -0.18222004 0.18222004 0.18222004 1.0 -0.17354290 0.17354290 0.17354290 1.0 -0.16486575 0.16486575 0.16486575 1.0 -0.15618861 0.15618861 0.15618861 1.0 -0.14751146 0.14751146 0.14751146 1.0 -0.13883432 0.13883432 0.13883432 1.0 -0.13015717 0.13015717 0.13015717 1.0 -0.12148003 0.12148003 0.12148003 1.0 -0.11280288 0.11280288 0.11280288 1.0 -0.10412574 0.10412574 0.10412574 1.0 -0.09544859 0.09544859 0.09544859 1.0 -0.08677145 0.08677145 0.08677145 1.0 -0.07809430 0.07809430 0.07809430 1.0 -0.06941716 0.06941716 0.06941716 1.0 -0.06074001 0.06074001 0.06074001 1.0 -0.05206287 0.05206287 0.05206287 1.0 -0.04338572 0.04338572 0.04338572 1.0 -0.03470858 0.03470858 0.03470858 1.0 -0.02603143 0.02603143 0.02603143 1.0 -0.01735429 0.01735429 0.01735429 1.0 -0.00867714 0.00867714 0.00867714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.01724138 1.0 0.03448276 0.03448276 -0.03448276 1.0 0.05172414 0.05172414 -0.05172414 1.0 0.06896552 0.06896552 -0.06896552 1.0 0.08620690 0.08620690 -0.08620690 1.0 0.10344828 0.10344828 -0.10344828 1.0 0.12068966 0.12068966 -0.12068966 1.0 0.13793103 0.13793103 -0.13793103 1.0 0.15517241 0.15517241 -0.15517241 1.0 0.17241379 0.17241379 -0.17241379 1.0 0.18965517 0.18965517 -0.18965517 1.0 0.20689655 0.20689655 -0.20689655 1.0 0.22413793 0.22413793 -0.22413793 1.0 0.24137931 0.24137931 -0.24137931 1.0 0.25862069 0.25862069 -0.25862069 1.0 0.27586207 0.27586207 -0.27586207 1.0 0.29310345 0.29310345 -0.29310345 1.0 0.31034483 0.31034483 -0.31034483 1.0 0.32758621 0.32758621 -0.32758621 1.0 0.34482759 0.34482759 -0.34482759 1.0 0.36206897 0.36206897 -0.36206897 1.0 0.37931034 0.37931034 -0.37931034 1.0 0.39655172 0.39655172 -0.39655172 1.0 0.41379310 0.41379310 -0.41379310 1.0 0.43103448 0.43103448 -0.43103448 1.0 0.44827586 0.44827586 -0.44827586 1.0 0.46551724 0.46551724 -0.46551724 1.0 0.48275862 0.48275862 -0.48275862 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49147169 0.50852831 -0.49147169 1.0 0.48294338 0.51705662 -0.48294338 1.0 0.47441507 0.52558493 -0.47441507 1.0 0.46588677 0.53411323 -0.46588677 1.0 0.45735846 0.54264154 -0.45735846 1.0 0.44883015 0.55116985 -0.44883015 1.0 0.44030184 0.55969816 -0.44030184 1.0 0.43177353 0.56822647 -0.43177353 1.0 0.42324522 0.57675478 -0.42324522 1.0 0.41471692 0.58528308 -0.41471692 1.0 0.40618861 0.59381139 -0.40618861 1.0 0.39766030 0.60233970 -0.39766030 1.0 0.38913199 0.61086801 -0.38913199 1.0 0.38060368 0.61939632 -0.38060368 1.0 0.37207537 0.62792463 -0.37207537 1.0 0.36354707 0.63645293 -0.36354707 1.0 0.35501876 0.64498124 -0.35501876 1.0 0.34649045 0.65350955 -0.34649045 1.0 0.33796214 0.66203786 -0.33796214 1.0 0.32943383 0.67056617 -0.32943383 1.0 0.32090552 0.67909448 -0.32090552 1.0 0.31237722 0.68762278 -0.31237722 1.0 0.31237722 0.68762278 -0.31237722 1.0 0.29285364 0.67589636 -0.29285364 1.0 0.27333006 0.66416994 -0.27333006 1.0 0.25380649 0.65244351 -0.25380649 1.0 0.23428291 0.64071709 -0.23428291 1.0 0.21475934 0.62899066 -0.21475934 1.0 0.19523576 0.61726424 -0.19523576 1.0 0.17571218 0.60553782 -0.17571218 1.0 0.15618861 0.59381139 -0.15618861 1.0 0.13666503 0.58208497 -0.13666503 1.0 0.11714146 0.57035854 -0.11714146 1.0 0.09761788 0.55863212 -0.09761788 1.0 0.07809430 0.54690570 -0.07809430 1.0 0.05857073 0.53517927 -0.05857073 1.0 0.03904715 0.52345285 -0.03904715 1.0 0.01952358 0.51172642 -0.01952358 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00862069 0.49137931 0.00862069 1.0 0.01724138 0.48275862 0.01724138 1.0 0.02586207 0.47413793 0.02586207 1.0 0.03448276 0.46551724 0.03448276 1.0 0.04310345 0.45689655 0.04310345 1.0 0.05172414 0.44827586 0.05172414 1.0 0.06034483 0.43965517 0.06034483 1.0 0.06896552 0.43103448 0.06896552 1.0 0.07758621 0.42241379 0.07758621 1.0 0.08620690 0.41379310 0.08620690 1.0 0.09482759 0.40517241 0.09482759 1.0 0.10344828 0.39655172 0.10344828 1.0 0.11206897 0.38793103 0.11206897 1.0 0.12068966 0.37931034 0.12068966 1.0 0.12931034 0.37068966 0.12931034 1.0 0.13793103 0.36206897 0.13793103 1.0 0.14655172 0.35344828 0.14655172 1.0 0.15517241 0.34482759 0.15517241 1.0 0.16379310 0.33620690 0.16379310 1.0 0.17241379 0.32758621 0.17241379 1.0 0.18103448 0.31896552 0.18103448 1.0 0.18965517 0.31034483 0.18965517 1.0 0.19827586 0.30172414 0.19827586 1.0 0.20689655 0.29310345 0.20689655 1.0 0.21551724 0.28448276 0.21551724 1.0 0.22413793 0.27586207 0.22413793 1.0 0.23275862 0.26724138 0.23275862 1.0 0.24137931 0.25862069 0.24137931 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26388889 0.26388889 0.22918031 1.0 0.27777778 0.27777778 0.20836062 1.0 0.29166667 0.29166667 0.18754093 1.0 0.30555556 0.30555556 0.16672124 1.0 0.31944444 0.31944444 0.14590155 1.0 0.33333333 0.33333333 0.12508186 1.0 0.34722222 0.34722222 0.10426217 1.0 0.36111111 0.36111111 0.08344247 1.0 0.37500000 0.37500000 0.06262278 1.0 0.38888889 0.38888889 0.04180309 1.0 0.40277778 0.40277778 0.02098340 1.0 0.41666667 0.41666667 0.00016371 1.0 0.43055556 0.43055556 -0.02065598 1.0 0.44444444 0.44444444 -0.04147567 1.0 0.45833333 0.45833333 -0.06229536 1.0 0.47222222 0.47222222 -0.08311505 1.0 0.48611111 0.48611111 -0.10393474 1.0 0.50000000 0.50000000 -0.12475443 1.0 0.50000000 0.50000000 -0.12475443 1.0 0.50000000 0.50000000 -0.13726262 1.0 0.50000000 0.50000000 -0.14977080 1.0 0.50000000 0.50000000 -0.16227899 1.0 0.50000000 0.50000000 -0.17478717 1.0 0.50000000 0.50000000 -0.18729536 1.0 0.50000000 0.50000000 -0.19980355 1.0 0.50000000 0.50000000 -0.21231173 1.0 0.50000000 0.50000000 -0.22481992 1.0 0.50000000 0.50000000 -0.23732810 1.0 0.50000000 0.50000000 -0.24983629 1.0 0.50000000 0.50000000 -0.26234447 1.0 0.50000000 0.50000000 -0.27485266 1.0 0.50000000 0.50000000 -0.28736084 1.0 0.50000000 0.50000000 -0.29986903 1.0 0.50000000 0.50000000 -0.31237722 1.0 0.50000000 0.50000000 -0.32488540 1.0 0.50000000 0.50000000 -0.33739359 1.0 0.50000000 0.50000000 -0.34990177 1.0 0.50000000 0.50000000 -0.36240996 1.0 0.50000000 0.50000000 -0.37491814 1.0 0.50000000 0.50000000 -0.38742633 1.0 0.50000000 0.50000000 -0.39993452 1.0 0.50000000 0.50000000 -0.41244270 1.0 0.50000000 0.50000000 -0.42495089 1.0 0.50000000 0.50000000 -0.43745907 1.0 0.50000000 0.50000000 -0.44996726 1.0 0.50000000 0.50000000 -0.46247544 1.0 0.50000000 0.50000000 -0.47498363 1.0 0.50000000 0.50000000 -0.48749181 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0