! Pwscf input file created with ciftopw.py ! Compound: CaTl2O4 &control calculation = 'bands' prefix = 'CaTl2O4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8779723298873279 celldm(2) = 1.0000000000000002 celldm(3) = 1.8204163458224303 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8331271509210950 nat = 14 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00524535 0.00524535 0.00000000 1.0 0.01049069 0.01049069 0.00000000 1.0 0.01573604 0.01573604 0.00000000 1.0 0.02098138 0.02098138 0.00000000 1.0 0.02622673 0.02622673 0.00000000 1.0 0.03147207 0.03147207 0.00000000 1.0 0.03671742 0.03671742 0.00000000 1.0 0.04196276 0.04196276 0.00000000 1.0 0.04720811 0.04720811 0.00000000 1.0 0.05245345 0.05245345 0.00000000 1.0 0.05769880 0.05769880 0.00000000 1.0 0.06294414 0.06294414 0.00000000 1.0 0.06818949 0.06818949 0.00000000 1.0 0.07343483 0.07343483 0.00000000 1.0 0.07868018 0.07868018 0.00000000 1.0 0.08392552 0.08392552 0.00000000 1.0 0.08917087 0.08917087 0.00000000 1.0 0.09441621 0.09441621 0.00000000 1.0 0.09966156 0.09966156 0.00000000 1.0 0.10490690 0.10490690 0.00000000 1.0 0.11015225 0.11015225 0.00000000 1.0 0.11539759 0.11539759 0.00000000 1.0 0.12064294 0.12064294 0.00000000 1.0 0.12588828 0.12588828 0.00000000 1.0 0.13113363 0.13113363 0.00000000 1.0 0.13637897 0.13637897 0.00000000 1.0 0.14162432 0.14162432 0.00000000 1.0 0.14686966 0.14686966 0.00000000 1.0 0.15211501 0.15211501 0.00000000 1.0 0.15736035 0.15736035 0.00000000 1.0 0.16260570 0.16260570 0.00000000 1.0 0.16785104 0.16785104 0.00000000 1.0 0.17309639 0.17309639 0.00000000 1.0 0.17834174 0.17834174 0.00000000 1.0 0.18358708 0.18358708 0.00000000 1.0 0.18883243 0.18883243 0.00000000 1.0 0.19407777 0.19407777 0.00000000 1.0 0.19932312 0.19932312 0.00000000 1.0 0.20456846 0.20456846 0.00000000 1.0 0.20981381 0.20981381 0.00000000 1.0 0.21505915 0.21505915 0.00000000 1.0 0.22030450 0.22030450 0.00000000 1.0 0.22554984 0.22554984 0.00000000 1.0 0.23079519 0.23079519 0.00000000 1.0 0.23604053 0.23604053 0.00000000 1.0 0.24128588 0.24128588 0.00000000 1.0 0.24653122 0.24653122 0.00000000 1.0 0.25177657 0.25177657 0.00000000 1.0 0.25702191 0.25702191 0.00000000 1.0 0.26226726 0.26226726 0.00000000 1.0 0.26751260 0.26751260 0.00000000 1.0 0.27275795 0.27275795 0.00000000 1.0 0.27275795 0.27275795 0.00000000 1.0 0.25457408 0.28790742 0.00000000 1.0 0.23639022 0.30305689 0.00000000 1.0 0.21820636 0.31820636 0.00000000 1.0 0.20002250 0.33335583 0.00000000 1.0 0.18183863 0.34850530 0.00000000 1.0 0.16365477 0.36365477 0.00000000 1.0 0.14547091 0.37880424 0.00000000 1.0 0.12728704 0.39395371 0.00000000 1.0 0.10910318 0.40910318 0.00000000 1.0 0.09091932 0.42425265 0.00000000 1.0 0.07273545 0.43940212 0.00000000 1.0 0.05455159 0.45455159 0.00000000 1.0 0.03636773 0.46970106 0.00000000 1.0 0.01818386 0.48485053 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03333333 1.0 0.00000000 0.50000000 0.06666667 1.0 0.00000000 0.50000000 0.10000000 1.0 0.00000000 0.50000000 0.13333333 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.20000000 1.0 0.00000000 0.50000000 0.23333333 1.0 0.00000000 0.50000000 0.26666667 1.0 0.00000000 0.50000000 0.30000000 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.36666667 1.0 0.00000000 0.50000000 0.40000000 1.0 0.00000000 0.50000000 0.43333333 1.0 0.00000000 0.50000000 0.46666667 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01818386 0.48485053 0.50000000 1.0 0.03636773 0.46970106 0.50000000 1.0 0.05455159 0.45455159 0.50000000 1.0 0.07273545 0.43940212 0.50000000 1.0 0.09091932 0.42425265 0.50000000 1.0 0.10910318 0.40910318 0.50000000 1.0 0.12728704 0.39395371 0.50000000 1.0 0.14547091 0.37880424 0.50000000 1.0 0.16365477 0.36365477 0.50000000 1.0 0.18183863 0.34850530 0.50000000 1.0 0.20002250 0.33335583 0.50000000 1.0 0.21820636 0.31820636 0.50000000 1.0 0.23639022 0.30305689 0.50000000 1.0 0.25457408 0.28790742 0.50000000 1.0 0.27275795 0.27275795 0.50000000 1.0 0.27275795 0.27275795 0.50000000 1.0 0.26751260 0.26751260 0.50000000 1.0 0.26226726 0.26226726 0.50000000 1.0 0.25702191 0.25702191 0.50000000 1.0 0.25177657 0.25177657 0.50000000 1.0 0.24653122 0.24653122 0.50000000 1.0 0.24128588 0.24128588 0.50000000 1.0 0.23604053 0.23604053 0.50000000 1.0 0.23079519 0.23079519 0.50000000 1.0 0.22554984 0.22554984 0.50000000 1.0 0.22030450 0.22030450 0.50000000 1.0 0.21505915 0.21505915 0.50000000 1.0 0.20981381 0.20981381 0.50000000 1.0 0.20456846 0.20456846 0.50000000 1.0 0.19932312 0.19932312 0.50000000 1.0 0.19407777 0.19407777 0.50000000 1.0 0.18883243 0.18883243 0.50000000 1.0 0.18358708 0.18358708 0.50000000 1.0 0.17834174 0.17834174 0.50000000 1.0 0.17309639 0.17309639 0.50000000 1.0 0.16785104 0.16785104 0.50000000 1.0 0.16260570 0.16260570 0.50000000 1.0 0.15736035 0.15736035 0.50000000 1.0 0.15211501 0.15211501 0.50000000 1.0 0.14686966 0.14686966 0.50000000 1.0 0.14162432 0.14162432 0.50000000 1.0 0.13637897 0.13637897 0.50000000 1.0 0.13113363 0.13113363 0.50000000 1.0 0.12588828 0.12588828 0.50000000 1.0 0.12064294 0.12064294 0.50000000 1.0 0.11539759 0.11539759 0.50000000 1.0 0.11015225 0.11015225 0.50000000 1.0 0.10490690 0.10490690 0.50000000 1.0 0.09966156 0.09966156 0.50000000 1.0 0.09441621 0.09441621 0.50000000 1.0 0.08917087 0.08917087 0.50000000 1.0 0.08392552 0.08392552 0.50000000 1.0 0.07868018 0.07868018 0.50000000 1.0 0.07343483 0.07343483 0.50000000 1.0 0.06818949 0.06818949 0.50000000 1.0 0.06294414 0.06294414 0.50000000 1.0 0.05769880 0.05769880 0.50000000 1.0 0.05245345 0.05245345 0.50000000 1.0 0.04720811 0.04720811 0.50000000 1.0 0.04196276 0.04196276 0.50000000 1.0 0.03671742 0.03671742 0.50000000 1.0 0.03147207 0.03147207 0.50000000 1.0 0.02622673 0.02622673 0.50000000 1.0 0.02098138 0.02098138 0.50000000 1.0 0.01573604 0.01573604 0.50000000 1.0 0.01049069 0.01049069 0.50000000 1.0 0.00524535 0.00524535 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.43333333 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.36666667 1.0 -0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 -0.00000000 0.23333333 1.0 0.00000000 -0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.13333333 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01724138 0.01724138 0.00000000 1.0 -0.03448276 0.03448276 0.00000000 1.0 -0.05172414 0.05172414 0.00000000 1.0 -0.06896552 0.06896552 0.00000000 1.0 -0.08620690 0.08620690 0.00000000 1.0 -0.10344828 0.10344828 0.00000000 1.0 -0.12068966 0.12068966 0.00000000 1.0 -0.13793103 0.13793103 0.00000000 1.0 -0.15517241 0.15517241 0.00000000 1.0 -0.17241379 0.17241379 0.00000000 1.0 -0.18965517 0.18965517 0.00000000 1.0 -0.20689655 0.20689655 0.00000000 1.0 -0.22413793 0.22413793 0.00000000 1.0 -0.24137931 0.24137931 0.00000000 1.0 -0.25862069 0.25862069 0.00000000 1.0 -0.27586207 0.27586207 0.00000000 1.0 -0.29310345 0.29310345 0.00000000 1.0 -0.31034483 0.31034483 0.00000000 1.0 -0.32758621 0.32758621 0.00000000 1.0 -0.34482759 0.34482759 0.00000000 1.0 -0.36206897 0.36206897 0.00000000 1.0 -0.37931034 0.37931034 0.00000000 1.0 -0.39655172 0.39655172 0.00000000 1.0 -0.41379310 0.41379310 0.00000000 1.0 -0.43103448 0.43103448 0.00000000 1.0 -0.44827586 0.44827586 0.00000000 1.0 -0.46551724 0.46551724 0.00000000 1.0 -0.48275862 0.48275862 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49471530 0.50528470 0.00000000 1.0 -0.48943060 0.51056940 0.00000000 1.0 -0.48414590 0.51585410 0.00000000 1.0 -0.47886120 0.52113880 0.00000000 1.0 -0.47357651 0.52642349 0.00000000 1.0 -0.46829181 0.53170819 0.00000000 1.0 -0.46300711 0.53699289 0.00000000 1.0 -0.45772241 0.54227759 0.00000000 1.0 -0.45243771 0.54756229 0.00000000 1.0 -0.44715301 0.55284699 0.00000000 1.0 -0.44186831 0.55813169 0.00000000 1.0 -0.43658361 0.56341639 0.00000000 1.0 -0.43129891 0.56870109 0.00000000 1.0 -0.42601422 0.57398578 0.00000000 1.0 -0.42072952 0.57927048 0.00000000 1.0 -0.41544482 0.58455518 0.00000000 1.0 -0.41016012 0.58983988 0.00000000 1.0 -0.40487542 0.59512458 0.00000000 1.0 -0.39959072 0.60040928 0.00000000 1.0 -0.39430602 0.60569398 0.00000000 1.0 -0.38902132 0.61097868 0.00000000 1.0 -0.38373662 0.61626338 0.00000000 1.0 -0.37845193 0.62154807 0.00000000 1.0 -0.37316723 0.62683277 0.00000000 1.0 -0.36788253 0.63211747 0.00000000 1.0 -0.36259783 0.63740217 0.00000000 1.0 -0.35731313 0.64268687 0.00000000 1.0 -0.35202843 0.64797157 0.00000000 1.0 -0.34674373 0.65325627 0.00000000 1.0 -0.34145903 0.65854097 0.00000000 1.0 -0.33617433 0.66382567 0.00000000 1.0 -0.33088964 0.66911036 0.00000000 1.0 -0.32560494 0.67439506 0.00000000 1.0 -0.32032024 0.67967976 0.00000000 1.0 -0.31503554 0.68496446 0.00000000 1.0 -0.30975084 0.69024916 0.00000000 1.0 -0.30446614 0.69553386 0.00000000 1.0 -0.29918144 0.70081856 0.00000000 1.0 -0.29389674 0.70610326 0.00000000 1.0 -0.28861204 0.71138796 0.00000000 1.0 -0.28332735 0.71667265 0.00000000 1.0 -0.27804265 0.72195735 0.00000000 1.0 -0.27275795 0.72724205 0.00000000 1.0 -0.27275795 0.72724205 0.00000000 1.0 -0.27275795 0.72724205 0.03333333 1.0 -0.27275795 0.72724205 0.06666667 1.0 -0.27275795 0.72724205 0.10000000 1.0 -0.27275795 0.72724205 0.13333333 1.0 -0.27275795 0.72724205 0.16666667 1.0 -0.27275795 0.72724205 0.20000000 1.0 -0.27275795 0.72724205 0.23333333 1.0 -0.27275795 0.72724205 0.26666667 1.0 -0.27275795 0.72724205 0.30000000 1.0 -0.27275795 0.72724205 0.33333333 1.0 -0.27275795 0.72724205 0.36666667 1.0 -0.27275795 0.72724205 0.40000000 1.0 -0.27275795 0.72724205 0.43333333 1.0 -0.27275795 0.72724205 0.46666667 1.0 -0.27275795 0.72724205 0.50000000 1.0 -0.27275795 0.72724205 0.50000000 1.0 -0.27804265 0.72195735 0.50000000 1.0 -0.28332735 0.71667265 0.50000000 1.0 -0.28861204 0.71138796 0.50000000 1.0 -0.29389674 0.70610326 0.50000000 1.0 -0.29918144 0.70081856 0.50000000 1.0 -0.30446614 0.69553386 0.50000000 1.0 -0.30975084 0.69024916 0.50000000 1.0 -0.31503554 0.68496446 0.50000000 1.0 -0.32032024 0.67967976 0.50000000 1.0 -0.32560494 0.67439506 0.50000000 1.0 -0.33088964 0.66911036 0.50000000 1.0 -0.33617433 0.66382567 0.50000000 1.0 -0.34145903 0.65854097 0.50000000 1.0 -0.34674373 0.65325627 0.50000000 1.0 -0.35202843 0.64797157 0.50000000 1.0 -0.35731313 0.64268687 0.50000000 1.0 -0.36259783 0.63740217 0.50000000 1.0 -0.36788253 0.63211747 0.50000000 1.0 -0.37316723 0.62683277 0.50000000 1.0 -0.37845193 0.62154807 0.50000000 1.0 -0.38373662 0.61626338 0.50000000 1.0 -0.38902132 0.61097868 0.50000000 1.0 -0.39430602 0.60569398 0.50000000 1.0 -0.39959072 0.60040928 0.50000000 1.0 -0.40487542 0.59512458 0.50000000 1.0 -0.41016012 0.58983988 0.50000000 1.0 -0.41544482 0.58455518 0.50000000 1.0 -0.42072952 0.57927048 0.50000000 1.0 -0.42601422 0.57398578 0.50000000 1.0 -0.43129891 0.56870109 0.50000000 1.0 -0.43658361 0.56341639 0.50000000 1.0 -0.44186831 0.55813169 0.50000000 1.0 -0.44715301 0.55284699 0.50000000 1.0 -0.45243771 0.54756229 0.50000000 1.0 -0.45772241 0.54227759 0.50000000 1.0 -0.46300711 0.53699289 0.50000000 1.0 -0.46829181 0.53170819 0.50000000 1.0 -0.47357651 0.52642349 0.50000000 1.0 -0.47886120 0.52113880 0.50000000 1.0 -0.48414590 0.51585410 0.50000000 1.0 -0.48943060 0.51056940 0.50000000 1.0 -0.49471530 0.50528470 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46666667 1.0 -0.50000000 0.50000000 0.43333333 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.36666667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.26666667 1.0 -0.50000000 0.50000000 0.23333333 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.13333333 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.06666667 1.0 -0.50000000 0.50000000 0.03333333 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01724138 0.01724138 0.50000000 1.0 -0.03448276 0.03448276 0.50000000 1.0 -0.05172414 0.05172414 0.50000000 1.0 -0.06896552 0.06896552 0.50000000 1.0 -0.08620690 0.08620690 0.50000000 1.0 -0.10344828 0.10344828 0.50000000 1.0 -0.12068966 0.12068966 0.50000000 1.0 -0.13793103 0.13793103 0.50000000 1.0 -0.15517241 0.15517241 0.50000000 1.0 -0.17241379 0.17241379 0.50000000 1.0 -0.18965517 0.18965517 0.50000000 1.0 -0.20689655 0.20689655 0.50000000 1.0 -0.22413793 0.22413793 0.50000000 1.0 -0.24137931 0.24137931 0.50000000 1.0 -0.25862069 0.25862069 0.50000000 1.0 -0.27586207 0.27586207 0.50000000 1.0 -0.29310345 0.29310345 0.50000000 1.0 -0.31034483 0.31034483 0.50000000 1.0 -0.32758621 0.32758621 0.50000000 1.0 -0.34482759 0.34482759 0.50000000 1.0 -0.36206897 0.36206897 0.50000000 1.0 -0.37931034 0.37931034 0.50000000 1.0 -0.39655172 0.39655172 0.50000000 1.0 -0.41379310 0.41379310 0.50000000 1.0 -0.43103448 0.43103448 0.50000000 1.0 -0.44827586 0.44827586 0.50000000 1.0 -0.46551724 0.46551724 0.50000000 1.0 -0.48275862 0.48275862 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0