! Pwscf input file created with ciftopw.py ! Compound: CuAuSe4 &control calculation = 'bands' prefix = 'CuAuSe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0727894400829996 celldm(2) = 0.5798308043507452 celldm(3) = 1.0875520343762590 celldm(4) = 0.0580867495977376 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 424.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01350433 0.50147129 1.0 0.00000000 0.02700865 0.50294258 1.0 0.00000000 0.04051298 0.50441388 1.0 0.00000000 0.05401731 0.50588517 1.0 0.00000000 0.06752164 0.50735646 1.0 0.00000000 0.08102596 0.50882775 1.0 0.00000000 0.09453029 0.51029904 1.0 0.00000000 0.10803462 0.51177033 1.0 0.00000000 0.12153895 0.51324163 1.0 0.00000000 0.13504327 0.51471292 1.0 0.00000000 0.14854760 0.51618421 1.0 0.00000000 0.16205193 0.51765550 1.0 0.00000000 0.17555626 0.51912679 1.0 0.00000000 0.18906058 0.52059808 1.0 0.00000000 0.20256491 0.52206938 1.0 0.00000000 0.21606924 0.52354067 1.0 0.00000000 0.22957356 0.52501196 1.0 0.00000000 0.24307789 0.52648325 1.0 0.00000000 0.25658222 0.52795454 1.0 0.00000000 0.27008655 0.52942583 1.0 0.00000000 0.28359087 0.53089713 1.0 0.00000000 0.29709520 0.53236842 1.0 0.00000000 0.31059953 0.53383971 1.0 0.00000000 0.32410386 0.53531100 1.0 0.00000000 0.33760818 0.53678229 1.0 0.00000000 0.35111251 0.53825358 1.0 0.00000000 0.36461684 0.53972488 1.0 0.00000000 0.37812116 0.54119617 1.0 0.00000000 0.39162549 0.54266746 1.0 0.00000000 0.40512982 0.54413875 1.0 0.00000000 0.41863415 0.54561004 1.0 0.00000000 0.43213847 0.54708134 1.0 0.00000000 0.44564280 0.54855263 1.0 0.00000000 0.45914713 0.55002392 1.0 0.00000000 0.47265146 0.55149521 1.0 0.00000000 0.48615578 0.55296650 1.0 0.00000000 0.48615578 0.55296650 1.0 0.00000000 0.49077052 0.53531100 1.0 0.00000000 0.49538526 0.51765550 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50461474 0.48234450 1.0 0.50000000 0.50922948 0.46468900 1.0 0.50000000 0.51384422 0.44703350 1.0 0.50000000 0.51384422 0.44703350 1.0 0.50000000 0.51307509 0.42219830 1.0 0.50000000 0.51230597 0.39736311 1.0 0.50000000 0.51153685 0.37252791 1.0 0.50000000 0.51076772 0.34769272 1.0 0.50000000 0.50999860 0.32285753 1.0 0.50000000 0.50922948 0.29802233 1.0 0.50000000 0.50846035 0.27318714 1.0 0.50000000 0.50769123 0.24835194 1.0 0.50000000 0.50692211 0.22351675 1.0 0.50000000 0.50615299 0.19868155 1.0 0.50000000 0.50538386 0.17384636 1.0 0.50000000 0.50461474 0.14901117 1.0 0.50000000 0.50384562 0.12417597 1.0 0.50000000 0.50307649 0.09934078 1.0 0.50000000 0.50230737 0.07450558 1.0 0.50000000 0.50153825 0.04967039 1.0 0.50000000 0.50076912 0.02483519 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50076912 0.02483519 1.0 0.00000000 0.50153825 0.04967039 1.0 0.00000000 0.50230737 0.07450558 1.0 0.00000000 0.50307649 0.09934078 1.0 0.00000000 0.50384562 0.12417597 1.0 0.00000000 0.50461474 0.14901117 1.0 0.00000000 0.50538386 0.17384636 1.0 0.00000000 0.50615299 0.19868155 1.0 0.00000000 0.50692211 0.22351675 1.0 0.00000000 0.50769123 0.24835194 1.0 0.00000000 0.50846035 0.27318714 1.0 0.00000000 0.50922948 0.29802233 1.0 0.00000000 0.50999860 0.32285753 1.0 0.00000000 0.51076772 0.34769272 1.0 0.00000000 0.51153685 0.37252791 1.0 0.00000000 0.51230597 0.39736311 1.0 0.00000000 0.51307509 0.42219830 1.0 0.00000000 0.51384422 0.44703350 1.0 0.50000000 0.48615578 0.55296650 1.0 0.50000000 0.47265146 0.55149521 1.0 0.50000000 0.45914713 0.55002392 1.0 0.50000000 0.44564280 0.54855263 1.0 0.50000000 0.43213847 0.54708134 1.0 0.50000000 0.41863415 0.54561004 1.0 0.50000000 0.40512982 0.54413875 1.0 0.50000000 0.39162549 0.54266746 1.0 0.50000000 0.37812116 0.54119617 1.0 0.50000000 0.36461684 0.53972488 1.0 0.50000000 0.35111251 0.53825358 1.0 0.50000000 0.33760818 0.53678229 1.0 0.50000000 0.32410386 0.53531100 1.0 0.50000000 0.31059953 0.53383971 1.0 0.50000000 0.29709520 0.53236842 1.0 0.50000000 0.28359087 0.53089713 1.0 0.50000000 0.27008655 0.52942583 1.0 0.50000000 0.25658222 0.52795454 1.0 0.50000000 0.24307789 0.52648325 1.0 0.50000000 0.22957356 0.52501196 1.0 0.50000000 0.21606924 0.52354067 1.0 0.50000000 0.20256491 0.52206938 1.0 0.50000000 0.18906058 0.52059808 1.0 0.50000000 0.17555626 0.51912679 1.0 0.50000000 0.16205193 0.51765550 1.0 0.50000000 0.14854760 0.51618421 1.0 0.50000000 0.13504327 0.51471292 1.0 0.50000000 0.12153895 0.51324163 1.0 0.50000000 0.10803462 0.51177033 1.0 0.50000000 0.09453029 0.51029904 1.0 0.50000000 0.08102596 0.50882775 1.0 0.50000000 0.06752164 0.50735646 1.0 0.50000000 0.05401731 0.50588517 1.0 0.50000000 0.04051298 0.50441388 1.0 0.50000000 0.02700865 0.50294258 1.0 0.50000000 0.01350433 0.50147129 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47500000 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.42500000 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.32500000 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.27500000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22500000 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.17500000 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.07500000 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.02500000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0