! Pwscf input file created with ciftopw.py ! Compound: AlCuTe2 &control calculation = 'bands' prefix = 'AlCuTe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7171058537679880 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6611060049240567 celldm(5) = -0.6611060049240567 celldm(6) = 0.3222120098481127 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-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 261 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01315789 1.0 -0.00000000 0.00000000 0.02631579 1.0 -0.00000000 0.00000000 0.03947368 1.0 -0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.06578947 1.0 -0.00000000 0.00000000 0.07894737 1.0 -0.00000000 0.00000000 0.09210526 1.0 -0.00000000 0.00000000 0.10526316 1.0 -0.00000000 0.00000000 0.11842105 1.0 0.00000000 0.00000000 0.13157895 1.0 -0.00000000 0.00000000 0.14473684 1.0 -0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.17105263 1.0 -0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.19736842 1.0 -0.00000000 0.00000000 0.21052632 1.0 -0.00000000 0.00000000 0.22368421 1.0 -0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.27631579 1.0 -0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.30263158 1.0 -0.00000000 0.00000000 0.31578947 1.0 -0.00000000 0.00000000 0.32894737 1.0 0.00000000 0.00000000 0.34210526 1.0 -0.00000000 0.00000000 0.35526316 1.0 -0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.38157895 1.0 0.00000000 0.00000000 0.39473684 1.0 -0.00000000 0.00000000 0.40789474 1.0 -0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.43421053 1.0 -0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.46052632 1.0 -0.00000000 0.00000000 0.47368421 1.0 -0.00000000 0.00000000 0.48684211 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01281542 0.01281542 0.50000000 1.0 -0.02563084 0.02563084 0.50000000 1.0 -0.03844625 0.03844625 0.50000000 1.0 -0.05126167 0.05126167 0.50000000 1.0 -0.06407709 0.06407709 0.50000000 1.0 -0.07689251 0.07689251 0.50000000 1.0 -0.08970793 0.08970793 0.50000000 1.0 -0.10252334 0.10252334 0.50000000 1.0 -0.11533876 0.11533876 0.50000000 1.0 -0.12815418 0.12815418 0.50000000 1.0 -0.12815418 0.12815418 0.50000000 1.0 -0.13745033 0.13745033 0.49070385 1.0 -0.14674647 0.14674647 0.48140771 1.0 -0.15604262 0.15604262 0.47211156 1.0 -0.16533876 0.16533876 0.46281542 1.0 -0.17463491 0.17463491 0.45351927 1.0 -0.18393105 0.18393105 0.44422313 1.0 -0.19322720 0.19322720 0.43492698 1.0 -0.20252334 0.20252334 0.42563084 1.0 -0.21181949 0.21181949 0.41633469 1.0 -0.22111564 0.22111564 0.40703855 1.0 -0.23041178 0.23041178 0.39774240 1.0 -0.23970793 0.23970793 0.38844625 1.0 -0.24900407 0.24900407 0.37915011 1.0 -0.25830022 0.25830022 0.36985396 1.0 -0.26759636 0.26759636 0.36055782 1.0 -0.27689251 0.27689251 0.35126167 1.0 -0.28618865 0.28618865 0.34196553 1.0 -0.29548480 0.29548480 0.33266938 1.0 -0.30478095 0.30478095 0.32337324 1.0 -0.31407709 0.31407709 0.31407709 1.0 -0.31407709 0.31407709 0.31407709 1.0 -0.30483953 0.30483953 0.30483953 1.0 -0.29560197 0.29560197 0.29560197 1.0 -0.28636441 0.28636441 0.28636441 1.0 -0.27712684 0.27712684 0.27712684 1.0 -0.26788928 0.26788928 0.26788928 1.0 -0.25865172 0.25865172 0.25865172 1.0 -0.24941416 0.24941416 0.24941416 1.0 -0.24017660 0.24017660 0.24017660 1.0 -0.23093904 0.23093904 0.23093904 1.0 -0.22170148 0.22170148 0.22170148 1.0 -0.21246391 0.21246391 0.21246391 1.0 -0.20322635 0.20322635 0.20322635 1.0 -0.19398879 0.19398879 0.19398879 1.0 -0.18475123 0.18475123 0.18475123 1.0 -0.17551367 0.17551367 0.17551367 1.0 -0.16627611 0.16627611 0.16627611 1.0 -0.15703855 0.15703855 0.15703855 1.0 -0.14780098 0.14780098 0.14780098 1.0 -0.13856342 0.13856342 0.13856342 1.0 -0.12932586 0.12932586 0.12932586 1.0 -0.12008830 0.12008830 0.12008830 1.0 -0.11085074 0.11085074 0.11085074 1.0 -0.10161318 0.10161318 0.10161318 1.0 -0.09237561 0.09237561 0.09237561 1.0 -0.08313805 0.08313805 0.08313805 1.0 -0.07390049 0.07390049 0.07390049 1.0 -0.06466293 0.06466293 0.06466293 1.0 -0.05542537 0.05542537 0.05542537 1.0 -0.04618781 0.04618781 0.04618781 1.0 -0.03695025 0.03695025 0.03695025 1.0 -0.02771268 0.02771268 0.02771268 1.0 -0.01847512 0.01847512 0.01847512 1.0 -0.00923756 0.00923756 0.00923756 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.01851852 1.0 0.03703704 0.03703704 -0.03703704 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.07407407 0.07407407 -0.07407407 1.0 0.09259259 0.09259259 -0.09259259 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.12962963 0.12962963 -0.12962963 1.0 0.14814815 0.14814815 -0.14814815 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18518519 0.18518519 -0.18518519 1.0 0.20370370 0.20370370 -0.20370370 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.24074074 0.24074074 -0.24074074 1.0 0.25925926 0.25925926 -0.25925926 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.29629630 0.29629630 -0.29629630 1.0 0.31481481 0.31481481 -0.31481481 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35185185 0.35185185 -0.35185185 1.0 0.37037037 0.37037037 -0.37037037 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.40740741 0.40740741 -0.40740741 1.0 0.42592593 0.42592593 -0.42592593 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.46296296 0.46296296 -0.46296296 1.0 0.48148148 0.48148148 -0.48148148 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49070385 0.50929615 -0.49070385 1.0 0.48140771 0.51859229 -0.48140771 1.0 0.47211156 0.52788844 -0.47211156 1.0 0.46281542 0.53718458 -0.46281542 1.0 0.45351927 0.54648073 -0.45351927 1.0 0.44422313 0.55577687 -0.44422313 1.0 0.43492698 0.56507302 -0.43492698 1.0 0.42563084 0.57436916 -0.42563084 1.0 0.41633469 0.58366531 -0.41633469 1.0 0.40703855 0.59296145 -0.40703855 1.0 0.39774240 0.60225760 -0.39774240 1.0 0.38844625 0.61155375 -0.38844625 1.0 0.37915011 0.62084989 -0.37915011 1.0 0.36985396 0.63014604 -0.36985396 1.0 0.36055782 0.63944218 -0.36055782 1.0 0.35126167 0.64873833 -0.35126167 1.0 0.34196553 0.65803447 -0.34196553 1.0 0.33266938 0.66733062 -0.33266938 1.0 0.32337324 0.67662676 -0.32337324 1.0 0.31407709 0.68592291 -0.31407709 1.0 0.31407709 0.68592291 -0.31407709 1.0 0.29313862 0.67352805 -0.29313862 1.0 0.27220015 0.66113319 -0.27220015 1.0 0.25126167 0.64873833 -0.25126167 1.0 0.23032320 0.63634347 -0.23032320 1.0 0.20938473 0.62394861 -0.20938473 1.0 0.18844625 0.61155375 -0.18844625 1.0 0.16750778 0.59915889 -0.16750778 1.0 0.14656931 0.58676402 -0.14656931 1.0 0.12563084 0.57436916 -0.12563084 1.0 0.10469236 0.56197430 -0.10469236 1.0 0.08375389 0.54957944 -0.08375389 1.0 0.06281542 0.53718458 -0.06281542 1.0 0.04187695 0.52478972 -0.04187695 1.0 0.02093847 0.51239486 -0.02093847 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00925926 0.49074074 0.00925926 1.0 0.01851852 0.48148148 0.01851852 1.0 0.02777778 0.47222222 0.02777778 1.0 0.03703704 0.46296296 0.03703704 1.0 0.04629630 0.45370370 0.04629630 1.0 0.05555556 0.44444444 0.05555556 1.0 0.06481481 0.43518519 0.06481481 1.0 0.07407407 0.42592593 0.07407407 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09259259 0.40740741 0.09259259 1.0 0.10185185 0.39814815 0.10185185 1.0 0.11111111 0.38888889 0.11111111 1.0 0.12037037 0.37962963 0.12037037 1.0 0.12962963 0.37037037 0.12962963 1.0 0.13888889 0.36111111 0.13888889 1.0 0.14814815 0.35185185 0.14814815 1.0 0.15740741 0.34259259 0.15740741 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17592593 0.32407407 0.17592593 1.0 0.18518519 0.31481481 0.18518519 1.0 0.19444444 0.30555556 0.19444444 1.0 0.20370370 0.29629630 0.20370370 1.0 0.21296296 0.28703704 0.21296296 1.0 0.22222222 0.27777778 0.22222222 1.0 0.23148148 0.26851852 0.23148148 1.0 0.24074074 0.25925926 0.24074074 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26470588 0.26470588 0.22775564 1.0 0.27941176 0.27941176 0.20551127 1.0 0.29411765 0.29411765 0.18326691 1.0 0.30882353 0.30882353 0.16102255 1.0 0.32352941 0.32352941 0.13877818 1.0 0.33823529 0.33823529 0.11653382 1.0 0.35294118 0.35294118 0.09428945 1.0 0.36764706 0.36764706 0.07204509 1.0 0.38235294 0.38235294 0.04980073 1.0 0.39705882 0.39705882 0.02755636 1.0 0.41176471 0.41176471 0.00531200 1.0 0.42647059 0.42647059 -0.01693236 1.0 0.44117647 0.44117647 -0.03917673 1.0 0.45588235 0.45588235 -0.06142109 1.0 0.47058824 0.47058824 -0.08366545 1.0 0.48529412 0.48529412 -0.10590982 1.0 0.50000000 0.50000000 -0.12815418 1.0 0.50000000 0.50000000 -0.12815418 1.0 0.50000000 0.50000000 -0.14143439 1.0 0.50000000 0.50000000 -0.15471460 1.0 0.50000000 0.50000000 -0.16799480 1.0 0.50000000 0.50000000 -0.18127501 1.0 0.50000000 0.50000000 -0.19455522 1.0 0.50000000 0.50000000 -0.20783543 1.0 0.50000000 0.50000000 -0.22111564 1.0 0.50000000 0.50000000 -0.23439584 1.0 0.50000000 0.50000000 -0.24767605 1.0 0.50000000 0.50000000 -0.26095626 1.0 0.50000000 0.50000000 -0.27423647 1.0 0.50000000 0.50000000 -0.28751667 1.0 0.50000000 0.50000000 -0.30079688 1.0 0.50000000 0.50000000 -0.31407709 1.0 0.50000000 0.50000000 -0.32735730 1.0 0.50000000 0.50000000 -0.34063751 1.0 0.50000000 0.50000000 -0.35391771 1.0 0.50000000 0.50000000 -0.36719792 1.0 0.50000000 0.50000000 -0.38047813 1.0 0.50000000 0.50000000 -0.39375834 1.0 0.50000000 0.50000000 -0.40703855 1.0 0.50000000 0.50000000 -0.42031875 1.0 0.50000000 0.50000000 -0.43359896 1.0 0.50000000 0.50000000 -0.44687917 1.0 0.50000000 0.50000000 -0.46015938 1.0 0.50000000 0.50000000 -0.47343958 1.0 0.50000000 0.50000000 -0.48671979 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0