! Pwscf input file created with ciftopw.py ! Compound: Ca5Au2 &control calculation = 'bands' prefix = 'Ca5Au2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1778309019830964 celldm(2) = 1.0000000000000000 celldm(3) = 0.8521342184771499 celldm(4) = 0.1171742068683148 celldm(5) = 0.1171742068683148 celldm(6) = 0.7194581232722541 nat = 14 ntyp = 2 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 Ca 40.0780 Ca.rel-pbe-spn-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 220 0.00000000 0.00000000 0.00000000 1.0 0.02631579 0.02631579 -0.00000000 1.0 0.05263158 0.05263158 -0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.10526316 0.10526316 -0.00000000 1.0 0.13157895 0.13157895 0.00000000 1.0 0.15789474 0.15789474 0.00000000 1.0 0.18421053 0.18421053 -0.00000000 1.0 0.21052632 0.21052632 -0.00000000 1.0 0.23684211 0.23684211 -0.00000000 1.0 0.26315789 0.26315789 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.31578947 0.31578947 0.00000000 1.0 0.34210526 0.34210526 -0.00000000 1.0 0.36842105 0.36842105 -0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.42105263 0.42105263 -0.00000000 1.0 0.44736842 0.44736842 0.00000000 1.0 0.47368421 0.47368421 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50325024 0.50325024 0.02363698 1.0 0.50650049 0.50650049 0.04727396 1.0 0.50975073 0.50975073 0.07091093 1.0 0.51300098 0.51300098 0.09454791 1.0 0.51625122 0.51625122 0.11818489 1.0 0.51950146 0.51950146 0.14182187 1.0 0.52275171 0.52275171 0.16545885 1.0 0.52600195 0.52600195 0.18909582 1.0 0.52925220 0.52925220 0.21273280 1.0 0.53250244 0.53250244 0.23636978 1.0 0.53575268 0.53575268 0.26000676 1.0 0.53900293 0.53900293 0.28364374 1.0 0.54225317 0.54225317 0.30728071 1.0 0.54550342 0.54550342 0.33091769 1.0 0.54875366 0.54875366 0.35455467 1.0 0.55200390 0.55200390 0.37819165 1.0 0.55525415 0.55525415 0.40182863 1.0 0.55850439 0.55850439 0.42546560 1.0 0.56175464 0.56175464 0.44910258 1.0 0.56175464 0.56175464 0.44910258 1.0 0.54631598 0.54631598 0.46182694 1.0 0.53087732 0.53087732 0.47455129 1.0 0.51543866 0.51543866 0.48727565 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51047373 0.48952627 0.50000000 1.0 0.52094747 0.47905253 0.50000000 1.0 0.53142120 0.46857880 0.50000000 1.0 0.54189493 0.45810507 0.50000000 1.0 0.55236867 0.44763133 0.50000000 1.0 0.56284240 0.43715760 0.50000000 1.0 0.57331613 0.42668387 0.50000000 1.0 0.58378987 0.41621013 0.50000000 1.0 0.59426360 0.40573640 0.50000000 1.0 0.60473733 0.39526267 0.50000000 1.0 0.61521107 0.38478893 0.50000000 1.0 0.62568480 0.37431520 0.50000000 1.0 0.63615853 0.36384147 0.50000000 1.0 0.64663226 0.35336774 0.50000000 1.0 0.65710600 0.34289400 0.50000000 1.0 0.66757973 0.33242027 0.50000000 1.0 0.67805346 0.32194654 0.50000000 1.0 0.68852720 0.31147280 0.50000000 1.0 0.69900093 0.30099907 0.50000000 1.0 0.70947466 0.29052534 0.50000000 1.0 0.71994840 0.28005160 0.50000000 1.0 0.28005160 -0.28005160 0.50000000 1.0 0.26928039 -0.26928039 0.50000000 1.0 0.25850917 -0.25850917 0.50000000 1.0 0.24773796 -0.24773796 0.50000000 1.0 0.23696674 -0.23696674 0.50000000 1.0 0.22619553 -0.22619553 0.50000000 1.0 0.21542431 -0.21542431 0.50000000 1.0 0.20465309 -0.20465309 0.50000000 1.0 0.19388188 -0.19388188 0.50000000 1.0 0.18311066 -0.18311066 0.50000000 1.0 0.17233945 -0.17233945 0.50000000 1.0 0.16156823 -0.16156823 0.50000000 1.0 0.15079702 -0.15079702 0.50000000 1.0 0.14002580 -0.14002580 0.50000000 1.0 0.12925459 -0.12925459 0.50000000 1.0 0.11848337 -0.11848337 0.50000000 1.0 0.10771216 -0.10771216 0.50000000 1.0 0.09694094 -0.09694094 0.50000000 1.0 0.08616972 -0.08616972 0.50000000 1.0 0.07539851 -0.07539851 0.50000000 1.0 0.06462729 -0.06462729 0.50000000 1.0 0.05385608 -0.05385608 0.50000000 1.0 0.04308486 -0.04308486 0.50000000 1.0 0.03231365 -0.03231365 0.50000000 1.0 0.02154243 -0.02154243 0.50000000 1.0 0.01077122 -0.01077122 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02577914 0.02577914 0.50299397 1.0 0.05155828 0.05155828 0.50598793 1.0 0.07733742 0.07733742 0.50898190 1.0 0.10311656 0.10311656 0.51197586 1.0 0.12889570 0.12889570 0.51496983 1.0 0.15467483 0.15467483 0.51796379 1.0 0.18045397 0.18045397 0.52095776 1.0 0.20623311 0.20623311 0.52395173 1.0 0.23201225 0.23201225 0.52694569 1.0 0.25779139 0.25779139 0.52993966 1.0 0.28357053 0.28357053 0.53293362 1.0 0.30934967 0.30934967 0.53592759 1.0 0.33512881 0.33512881 0.53892155 1.0 0.36090795 0.36090795 0.54191552 1.0 0.38668709 0.38668709 0.54490949 1.0 0.41246622 0.41246622 0.54790345 1.0 0.43824536 0.43824536 0.55089742 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51042744 0.48957256 0.00000000 1.0 0.52085487 0.47914513 0.00000000 1.0 0.53128231 0.46871769 0.00000000 1.0 0.54170975 0.45829025 0.00000000 1.0 0.55213719 0.44786281 0.00000000 1.0 0.56256462 0.43743538 0.00000000 1.0 0.57299206 0.42700794 0.00000000 1.0 0.58341950 0.41658050 0.00000000 1.0 0.59384693 0.40615307 0.00000000 1.0 0.60427437 0.39572563 0.00000000 1.0 0.61470181 0.38529819 0.00000000 1.0 0.62512924 0.37487076 0.00000000 1.0 0.63555668 0.36444332 0.00000000 1.0 0.64598412 0.35401588 0.00000000 1.0 0.65641156 0.34358844 0.00000000 1.0 0.66683899 0.33316101 0.00000000 1.0 0.67726643 0.32273357 0.00000000 1.0 0.68769387 0.31230613 0.00000000 1.0 0.69812130 0.30187870 0.00000000 1.0 0.70854874 0.29145126 0.00000000 1.0 0.29145126 -0.29145126 0.00000000 1.0 0.28065677 -0.28065677 0.00000000 1.0 0.26986228 -0.26986228 0.00000000 1.0 0.25906779 -0.25906779 0.00000000 1.0 0.24827329 -0.24827329 0.00000000 1.0 0.23747880 -0.23747880 0.00000000 1.0 0.22668431 -0.22668431 0.00000000 1.0 0.21588982 -0.21588982 0.00000000 1.0 0.20509533 -0.20509533 0.00000000 1.0 0.19430084 -0.19430084 0.00000000 1.0 0.18350635 -0.18350635 0.00000000 1.0 0.17271186 -0.17271186 0.00000000 1.0 0.16191737 -0.16191737 0.00000000 1.0 0.15112287 -0.15112287 0.00000000 1.0 0.14032838 -0.14032838 0.00000000 1.0 0.12953389 -0.12953389 0.00000000 1.0 0.11873940 -0.11873940 0.00000000 1.0 0.10794491 -0.10794491 0.00000000 1.0 0.09715042 -0.09715042 0.00000000 1.0 0.08635593 -0.08635593 0.00000000 1.0 0.07556144 -0.07556144 0.00000000 1.0 0.06476695 -0.06476695 0.00000000 1.0 0.05397246 -0.05397246 0.00000000 1.0 0.04317796 -0.04317796 0.00000000 1.0 0.03238347 -0.03238347 0.00000000 1.0 0.02158898 -0.02158898 0.00000000 1.0 0.01079449 -0.01079449 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 -0.00000000 0.00000000 1.0 0.04000000 -0.00000000 0.00000000 1.0 0.06000000 -0.00000000 -0.00000000 1.0 0.08000000 -0.00000000 0.00000000 1.0 0.10000000 -0.00000000 -0.00000000 1.0 0.12000000 -0.00000000 -0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 -0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 -0.00000000 1.0 0.22000000 -0.00000000 -0.00000000 1.0 0.24000000 -0.00000000 -0.00000000 1.0 0.26000000 0.00000000 -0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32000000 -0.00000000 0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.40000000 -0.00000000 -0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.44000000 -0.00000000 -0.00000000 1.0 0.46000000 -0.00000000 -0.00000000 1.0 0.48000000 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48437500 0.00000000 0.48437500 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45312500 -0.00000000 0.45312500 1.0 0.43750000 -0.00000000 0.43750000 1.0 0.42187500 0.00000000 0.42187500 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39062500 0.00000000 0.39062500 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35937500 -0.00000000 0.35937500 1.0 0.34375000 0.00000000 0.34375000 1.0 0.32812500 0.00000000 0.32812500 1.0 0.31250000 0.00000000 0.31250000 1.0 0.29687500 0.00000000 0.29687500 1.0 0.28125000 -0.00000000 0.28125000 1.0 0.26562500 0.00000000 0.26562500 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23437500 0.00000000 0.23437500 1.0 0.21875000 -0.00000000 0.21875000 1.0 0.20312500 0.00000000 0.20312500 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17187500 0.00000000 0.17187500 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14062500 -0.00000000 0.14062500 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.10937500 -0.00000000 0.10937500 1.0 0.09375000 0.00000000 0.09375000 1.0 0.07812500 0.00000000 0.07812500 1.0 0.06250000 0.00000000 0.06250000 1.0 0.04687500 -0.00000000 0.04687500 1.0 0.03125000 -0.00000000 0.03125000 1.0 0.01562500 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.00000000 1.0