! Pwscf input file created with ciftopw.py ! Compound: CsAuS &control calculation = 'bands' prefix = 'CsAuS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3652275392766704 celldm(2) = 1.0000000000000004 celldm(3) = 1.2174928246121888 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1903061495950785 nat = 6 ntyp = 3 ecutwfc = 80.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 326 0.00000000 0.00000000 0.00000000 1.0 0.01105421 0.01105421 0.00000000 1.0 0.02210842 0.02210842 0.00000000 1.0 0.03316263 0.03316263 0.00000000 1.0 0.04421684 0.04421684 0.00000000 1.0 0.05527105 0.05527105 0.00000000 1.0 0.06632526 0.06632526 0.00000000 1.0 0.07737947 0.07737947 0.00000000 1.0 0.08843368 0.08843368 0.00000000 1.0 0.09948789 0.09948789 0.00000000 1.0 0.11054210 0.11054210 0.00000000 1.0 0.12159632 0.12159632 0.00000000 1.0 0.13265053 0.13265053 0.00000000 1.0 0.14370474 0.14370474 0.00000000 1.0 0.15475895 0.15475895 0.00000000 1.0 0.16581316 0.16581316 0.00000000 1.0 0.17686737 0.17686737 0.00000000 1.0 0.18792158 0.18792158 0.00000000 1.0 0.19897579 0.19897579 0.00000000 1.0 0.21003000 0.21003000 0.00000000 1.0 0.22108421 0.22108421 0.00000000 1.0 0.23213842 0.23213842 0.00000000 1.0 0.24319263 0.24319263 0.00000000 1.0 0.25424684 0.25424684 0.00000000 1.0 0.26530105 0.26530105 0.00000000 1.0 0.27635526 0.27635526 0.00000000 1.0 0.28740947 0.28740947 0.00000000 1.0 0.29846368 0.29846368 0.00000000 1.0 0.30951789 0.30951789 0.00000000 1.0 0.32057210 0.32057210 0.00000000 1.0 0.33162631 0.33162631 0.00000000 1.0 0.34268053 0.34268053 0.00000000 1.0 0.35373474 0.35373474 0.00000000 1.0 0.36478895 0.36478895 0.00000000 1.0 0.37584316 0.37584316 0.00000000 1.0 0.38689737 0.38689737 0.00000000 1.0 0.39795158 0.39795158 0.00000000 1.0 0.40900579 0.40900579 0.00000000 1.0 0.42006000 0.42006000 0.00000000 1.0 0.42006000 0.42006000 0.00000000 1.0 0.40325760 0.42325760 0.00000000 1.0 0.38645520 0.42645520 0.00000000 1.0 0.36965280 0.42965280 0.00000000 1.0 0.35285040 0.43285040 0.00000000 1.0 0.33604800 0.43604800 0.00000000 1.0 0.31924560 0.43924560 0.00000000 1.0 0.30244320 0.44244320 0.00000000 1.0 0.28564080 0.44564080 0.00000000 1.0 0.26883840 0.44883840 0.00000000 1.0 0.25203600 0.45203600 0.00000000 1.0 0.23523360 0.45523360 0.00000000 1.0 0.21843120 0.45843120 0.00000000 1.0 0.20162880 0.46162880 0.00000000 1.0 0.18482640 0.46482640 0.00000000 1.0 0.16802400 0.46802400 0.00000000 1.0 0.15122160 0.47122160 0.00000000 1.0 0.13441920 0.47441920 0.00000000 1.0 0.11761680 0.47761680 0.00000000 1.0 0.10081440 0.48081440 0.00000000 1.0 0.08401200 0.48401200 0.00000000 1.0 0.06720960 0.48720960 0.00000000 1.0 0.05040720 0.49040720 0.00000000 1.0 0.03360480 0.49360480 0.00000000 1.0 0.01680240 0.49680240 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02083333 1.0 -0.00000000 0.50000000 0.04166667 1.0 -0.00000000 0.50000000 0.06250000 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.10416667 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.14583333 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18750000 1.0 -0.00000000 0.50000000 0.20833333 1.0 -0.00000000 0.50000000 0.22916667 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.27083333 1.0 -0.00000000 0.50000000 0.29166667 1.0 -0.00000000 0.50000000 0.31250000 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.35416667 1.0 -0.00000000 0.50000000 0.37500000 1.0 -0.00000000 0.50000000 0.39583333 1.0 -0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.43750000 1.0 -0.00000000 0.50000000 0.45833333 1.0 -0.00000000 0.50000000 0.47916667 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01680240 0.49680240 0.50000000 1.0 0.03360480 0.49360480 0.50000000 1.0 0.05040720 0.49040720 0.50000000 1.0 0.06720960 0.48720960 0.50000000 1.0 0.08401200 0.48401200 0.50000000 1.0 0.10081440 0.48081440 0.50000000 1.0 0.11761680 0.47761680 0.50000000 1.0 0.13441920 0.47441920 0.50000000 1.0 0.15122160 0.47122160 0.50000000 1.0 0.16802400 0.46802400 0.50000000 1.0 0.18482640 0.46482640 0.50000000 1.0 0.20162880 0.46162880 0.50000000 1.0 0.21843120 0.45843120 0.50000000 1.0 0.23523360 0.45523360 0.50000000 1.0 0.25203600 0.45203600 0.50000000 1.0 0.26883840 0.44883840 0.50000000 1.0 0.28564080 0.44564080 0.50000000 1.0 0.30244320 0.44244320 0.50000000 1.0 0.31924560 0.43924560 0.50000000 1.0 0.33604800 0.43604800 0.50000000 1.0 0.35285040 0.43285040 0.50000000 1.0 0.36965280 0.42965280 0.50000000 1.0 0.38645520 0.42645520 0.50000000 1.0 0.40325760 0.42325760 0.50000000 1.0 0.42006000 0.42006000 0.50000000 1.0 0.42006000 0.42006000 0.50000000 1.0 0.40900579 0.40900579 0.50000000 1.0 0.39795158 0.39795158 0.50000000 1.0 0.38689737 0.38689737 0.50000000 1.0 0.37584316 0.37584316 0.50000000 1.0 0.36478895 0.36478895 0.50000000 1.0 0.35373474 0.35373474 0.50000000 1.0 0.34268053 0.34268053 0.50000000 1.0 0.33162631 0.33162631 0.50000000 1.0 0.32057210 0.32057210 0.50000000 1.0 0.30951789 0.30951789 0.50000000 1.0 0.29846368 0.29846368 0.50000000 1.0 0.28740947 0.28740947 0.50000000 1.0 0.27635526 0.27635526 0.50000000 1.0 0.26530105 0.26530105 0.50000000 1.0 0.25424684 0.25424684 0.50000000 1.0 0.24319263 0.24319263 0.50000000 1.0 0.23213842 0.23213842 0.50000000 1.0 0.22108421 0.22108421 0.50000000 1.0 0.21003000 0.21003000 0.50000000 1.0 0.19897579 0.19897579 0.50000000 1.0 0.18792158 0.18792158 0.50000000 1.0 0.17686737 0.17686737 0.50000000 1.0 0.16581316 0.16581316 0.50000000 1.0 0.15475895 0.15475895 0.50000000 1.0 0.14370474 0.14370474 0.50000000 1.0 0.13265053 0.13265053 0.50000000 1.0 0.12159632 0.12159632 0.50000000 1.0 0.11054210 0.11054210 0.50000000 1.0 0.09948789 0.09948789 0.50000000 1.0 0.08843368 0.08843368 0.50000000 1.0 0.07737947 0.07737947 0.50000000 1.0 0.06632526 0.06632526 0.50000000 1.0 0.05527105 0.05527105 0.50000000 1.0 0.04421684 0.04421684 0.50000000 1.0 0.03316263 0.03316263 0.50000000 1.0 0.02210842 0.02210842 0.50000000 1.0 0.01105421 0.01105421 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47916667 1.0 -0.00000000 0.00000000 0.45833333 1.0 -0.00000000 0.00000000 0.43750000 1.0 -0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.39583333 1.0 -0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.35416667 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.31250000 1.0 -0.00000000 0.00000000 0.29166667 1.0 -0.00000000 0.00000000 0.27083333 1.0 -0.00000000 0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.22916667 1.0 -0.00000000 0.00000000 0.20833333 1.0 -0.00000000 0.00000000 0.18750000 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.14583333 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.10416667 1.0 -0.00000000 0.00000000 0.08333333 1.0 -0.00000000 -0.00000000 0.06250000 1.0 -0.00000000 0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01315789 0.01315789 0.00000000 1.0 -0.02631579 0.02631579 0.00000000 1.0 -0.03947368 0.03947368 0.00000000 1.0 -0.05263158 0.05263158 0.00000000 1.0 -0.06578947 0.06578947 0.00000000 1.0 -0.07894737 0.07894737 0.00000000 1.0 -0.09210526 0.09210526 0.00000000 1.0 -0.10526316 0.10526316 0.00000000 1.0 -0.11842105 0.11842105 0.00000000 1.0 -0.13157895 0.13157895 0.00000000 1.0 -0.14473684 0.14473684 0.00000000 1.0 -0.15789474 0.15789474 0.00000000 1.0 -0.17105263 0.17105263 0.00000000 1.0 -0.18421053 0.18421053 0.00000000 1.0 -0.19736842 0.19736842 0.00000000 1.0 -0.21052632 0.21052632 0.00000000 1.0 -0.22368421 0.22368421 0.00000000 1.0 -0.23684211 0.23684211 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26315789 0.26315789 0.00000000 1.0 -0.27631579 0.27631579 0.00000000 1.0 -0.28947368 0.28947368 0.00000000 1.0 -0.30263158 0.30263158 0.00000000 1.0 -0.31578947 0.31578947 0.00000000 1.0 -0.32894737 0.32894737 0.00000000 1.0 -0.34210526 0.34210526 0.00000000 1.0 -0.35526316 0.35526316 0.00000000 1.0 -0.36842105 0.36842105 0.00000000 1.0 -0.38157895 0.38157895 0.00000000 1.0 -0.39473684 0.39473684 0.00000000 1.0 -0.40789474 0.40789474 0.00000000 1.0 -0.42105263 0.42105263 0.00000000 1.0 -0.43421053 0.43421053 0.00000000 1.0 -0.44736842 0.44736842 0.00000000 1.0 -0.46052632 0.46052632 0.00000000 1.0 -0.47368421 0.47368421 0.00000000 1.0 -0.48684211 0.48684211 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49000750 0.50999250 0.00000000 1.0 -0.48001500 0.51998500 0.00000000 1.0 -0.47002250 0.52997750 0.00000000 1.0 -0.46003000 0.53997000 0.00000000 1.0 -0.45003750 0.54996250 0.00000000 1.0 -0.44004500 0.55995500 0.00000000 1.0 -0.43005250 0.56994750 0.00000000 1.0 -0.42006000 0.57994000 0.00000000 1.0 -0.42006000 0.57994000 0.00000000 1.0 -0.42006000 0.57994000 0.02083333 1.0 -0.42006000 0.57994000 0.04166667 1.0 -0.42006000 0.57994000 0.06250000 1.0 -0.42006000 0.57994000 0.08333333 1.0 -0.42006000 0.57994000 0.10416667 1.0 -0.42006000 0.57994000 0.12500000 1.0 -0.42006000 0.57994000 0.14583333 1.0 -0.42006000 0.57994000 0.16666667 1.0 -0.42006000 0.57994000 0.18750000 1.0 -0.42006000 0.57994000 0.20833333 1.0 -0.42006000 0.57994000 0.22916667 1.0 -0.42006000 0.57994000 0.25000000 1.0 -0.42006000 0.57994000 0.27083333 1.0 -0.42006000 0.57994000 0.29166667 1.0 -0.42006000 0.57994000 0.31250000 1.0 -0.42006000 0.57994000 0.33333333 1.0 -0.42006000 0.57994000 0.35416667 1.0 -0.42006000 0.57994000 0.37500000 1.0 -0.42006000 0.57994000 0.39583333 1.0 -0.42006000 0.57994000 0.41666667 1.0 -0.42006000 0.57994000 0.43750000 1.0 -0.42006000 0.57994000 0.45833333 1.0 -0.42006000 0.57994000 0.47916667 1.0 -0.42006000 0.57994000 0.50000000 1.0 -0.42006000 0.57994000 0.50000000 1.0 -0.43005250 0.56994750 0.50000000 1.0 -0.44004500 0.55995500 0.50000000 1.0 -0.45003750 0.54996250 0.50000000 1.0 -0.46003000 0.53997000 0.50000000 1.0 -0.47002250 0.52997750 0.50000000 1.0 -0.48001500 0.51998500 0.50000000 1.0 -0.49000750 0.50999250 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47916667 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.39583333 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35416667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.27083333 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22916667 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14583333 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10416667 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.02083333 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01315789 0.01315789 0.50000000 1.0 -0.02631579 0.02631579 0.50000000 1.0 -0.03947368 0.03947368 0.50000000 1.0 -0.05263158 0.05263158 0.50000000 1.0 -0.06578947 0.06578947 0.50000000 1.0 -0.07894737 0.07894737 0.50000000 1.0 -0.09210526 0.09210526 0.50000000 1.0 -0.10526316 0.10526316 0.50000000 1.0 -0.11842105 0.11842105 0.50000000 1.0 -0.13157895 0.13157895 0.50000000 1.0 -0.14473684 0.14473684 0.50000000 1.0 -0.15789474 0.15789474 0.50000000 1.0 -0.17105263 0.17105263 0.50000000 1.0 -0.18421053 0.18421053 0.50000000 1.0 -0.19736842 0.19736842 0.50000000 1.0 -0.21052632 0.21052632 0.50000000 1.0 -0.22368421 0.22368421 0.50000000 1.0 -0.23684211 0.23684211 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26315789 0.26315789 0.50000000 1.0 -0.27631579 0.27631579 0.50000000 1.0 -0.28947368 0.28947368 0.50000000 1.0 -0.30263158 0.30263158 0.50000000 1.0 -0.31578947 0.31578947 0.50000000 1.0 -0.32894737 0.32894737 0.50000000 1.0 -0.34210526 0.34210526 0.50000000 1.0 -0.35526316 0.35526316 0.50000000 1.0 -0.36842105 0.36842105 0.50000000 1.0 -0.38157895 0.38157895 0.50000000 1.0 -0.39473684 0.39473684 0.50000000 1.0 -0.40789474 0.40789474 0.50000000 1.0 -0.42105263 0.42105263 0.50000000 1.0 -0.43421053 0.43421053 0.50000000 1.0 -0.44736842 0.44736842 0.50000000 1.0 -0.46052632 0.46052632 0.50000000 1.0 -0.47368421 0.47368421 0.50000000 1.0 -0.48684211 0.48684211 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0