! Pwscf input file created with ciftopw.py ! Compound: KAuS &control calculation = 'bands' prefix = 'KAuS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.5128004819835219 celldm(2) = 1.0000000000000002 celldm(3) = 1.2952036018851658 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2158785960735384 nat = 6 ntyp = 3 ecutwfc = 42.00000000 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 K 39.0983 K.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 346 0.00000000 0.00000000 0.00000000 1.0 0.01002988 0.01002988 0.00000000 1.0 0.02005977 0.02005977 0.00000000 1.0 0.03008965 0.03008965 0.00000000 1.0 0.04011954 0.04011954 0.00000000 1.0 0.05014942 0.05014942 0.00000000 1.0 0.06017931 0.06017931 0.00000000 1.0 0.07020919 0.07020919 0.00000000 1.0 0.08023908 0.08023908 0.00000000 1.0 0.09026896 0.09026896 0.00000000 1.0 0.10029885 0.10029885 0.00000000 1.0 0.11032873 0.11032873 0.00000000 1.0 0.12035861 0.12035861 0.00000000 1.0 0.13038850 0.13038850 0.00000000 1.0 0.14041838 0.14041838 0.00000000 1.0 0.15044827 0.15044827 0.00000000 1.0 0.16047815 0.16047815 0.00000000 1.0 0.17050804 0.17050804 0.00000000 1.0 0.18053792 0.18053792 0.00000000 1.0 0.19056781 0.19056781 0.00000000 1.0 0.20059769 0.20059769 0.00000000 1.0 0.21062758 0.21062758 0.00000000 1.0 0.22065746 0.22065746 0.00000000 1.0 0.23068734 0.23068734 0.00000000 1.0 0.24071723 0.24071723 0.00000000 1.0 0.25074711 0.25074711 0.00000000 1.0 0.26077700 0.26077700 0.00000000 1.0 0.27080688 0.27080688 0.00000000 1.0 0.28083677 0.28083677 0.00000000 1.0 0.29086665 0.29086665 0.00000000 1.0 0.30089654 0.30089654 0.00000000 1.0 0.31092642 0.31092642 0.00000000 1.0 0.32095631 0.32095631 0.00000000 1.0 0.33098619 0.33098619 0.00000000 1.0 0.34101607 0.34101607 0.00000000 1.0 0.35104596 0.35104596 0.00000000 1.0 0.36107584 0.36107584 0.00000000 1.0 0.37110573 0.37110573 0.00000000 1.0 0.38113561 0.38113561 0.00000000 1.0 0.39116550 0.39116550 0.00000000 1.0 0.40119538 0.40119538 0.00000000 1.0 0.41122527 0.41122527 0.00000000 1.0 0.41122527 0.41122527 0.00000000 1.0 0.39540891 0.41463968 0.00000000 1.0 0.37959255 0.41805409 0.00000000 1.0 0.36377620 0.42146851 0.00000000 1.0 0.34795984 0.42488292 0.00000000 1.0 0.33214348 0.42829733 0.00000000 1.0 0.31632713 0.43171174 0.00000000 1.0 0.30051077 0.43512616 0.00000000 1.0 0.28469442 0.43854057 0.00000000 1.0 0.26887806 0.44195498 0.00000000 1.0 0.25306170 0.44536939 0.00000000 1.0 0.23724535 0.44878381 0.00000000 1.0 0.22142899 0.45219822 0.00000000 1.0 0.20561263 0.45561263 0.00000000 1.0 0.18979628 0.45902705 0.00000000 1.0 0.17397992 0.46244146 0.00000000 1.0 0.15816356 0.46585587 0.00000000 1.0 0.14234721 0.46927028 0.00000000 1.0 0.12653085 0.47268470 0.00000000 1.0 0.11071449 0.47609911 0.00000000 1.0 0.09489814 0.47951352 0.00000000 1.0 0.07908178 0.48292794 0.00000000 1.0 0.06326543 0.48634235 0.00000000 1.0 0.04744907 0.48975676 0.00000000 1.0 0.03163271 0.49317117 0.00000000 1.0 0.01581636 0.49658559 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02000000 1.0 -0.00000000 0.50000000 0.04000000 1.0 -0.00000000 0.50000000 0.06000000 1.0 -0.00000000 0.50000000 0.08000000 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.12000000 1.0 -0.00000000 0.50000000 0.14000000 1.0 -0.00000000 0.50000000 0.16000000 1.0 -0.00000000 0.50000000 0.18000000 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.22000000 1.0 -0.00000000 0.50000000 0.24000000 1.0 -0.00000000 0.50000000 0.26000000 1.0 -0.00000000 0.50000000 0.28000000 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.32000000 1.0 -0.00000000 0.50000000 0.34000000 1.0 -0.00000000 0.50000000 0.36000000 1.0 -0.00000000 0.50000000 0.38000000 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.42000000 1.0 -0.00000000 0.50000000 0.44000000 1.0 -0.00000000 0.50000000 0.46000000 1.0 -0.00000000 0.50000000 0.48000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.01581636 0.49658559 0.50000000 1.0 0.03163271 0.49317117 0.50000000 1.0 0.04744907 0.48975676 0.50000000 1.0 0.06326543 0.48634235 0.50000000 1.0 0.07908178 0.48292794 0.50000000 1.0 0.09489814 0.47951352 0.50000000 1.0 0.11071449 0.47609911 0.50000000 1.0 0.12653085 0.47268470 0.50000000 1.0 0.14234721 0.46927028 0.50000000 1.0 0.15816356 0.46585587 0.50000000 1.0 0.17397992 0.46244146 0.50000000 1.0 0.18979628 0.45902705 0.50000000 1.0 0.20561263 0.45561263 0.50000000 1.0 0.22142899 0.45219822 0.50000000 1.0 0.23724535 0.44878381 0.50000000 1.0 0.25306170 0.44536939 0.50000000 1.0 0.26887806 0.44195498 0.50000000 1.0 0.28469442 0.43854057 0.50000000 1.0 0.30051077 0.43512616 0.50000000 1.0 0.31632713 0.43171174 0.50000000 1.0 0.33214348 0.42829733 0.50000000 1.0 0.34795984 0.42488292 0.50000000 1.0 0.36377620 0.42146851 0.50000000 1.0 0.37959255 0.41805409 0.50000000 1.0 0.39540891 0.41463968 0.50000000 1.0 0.41122527 0.41122527 0.50000000 1.0 0.41122527 0.41122527 0.50000000 1.0 0.40119538 0.40119538 0.50000000 1.0 0.39116550 0.39116550 0.50000000 1.0 0.38113561 0.38113561 0.50000000 1.0 0.37110573 0.37110573 0.50000000 1.0 0.36107584 0.36107584 0.50000000 1.0 0.35104596 0.35104596 0.50000000 1.0 0.34101607 0.34101607 0.50000000 1.0 0.33098619 0.33098619 0.50000000 1.0 0.32095631 0.32095631 0.50000000 1.0 0.31092642 0.31092642 0.50000000 1.0 0.30089654 0.30089654 0.50000000 1.0 0.29086665 0.29086665 0.50000000 1.0 0.28083677 0.28083677 0.50000000 1.0 0.27080688 0.27080688 0.50000000 1.0 0.26077700 0.26077700 0.50000000 1.0 0.25074711 0.25074711 0.50000000 1.0 0.24071723 0.24071723 0.50000000 1.0 0.23068734 0.23068734 0.50000000 1.0 0.22065746 0.22065746 0.50000000 1.0 0.21062758 0.21062758 0.50000000 1.0 0.20059769 0.20059769 0.50000000 1.0 0.19056781 0.19056781 0.50000000 1.0 0.18053792 0.18053792 0.50000000 1.0 0.17050804 0.17050804 0.50000000 1.0 0.16047815 0.16047815 0.50000000 1.0 0.15044827 0.15044827 0.50000000 1.0 0.14041838 0.14041838 0.50000000 1.0 0.13038850 0.13038850 0.50000000 1.0 0.12035861 0.12035861 0.50000000 1.0 0.11032873 0.11032873 0.50000000 1.0 0.10029885 0.10029885 0.50000000 1.0 0.09026896 0.09026896 0.50000000 1.0 0.08023908 0.08023908 0.50000000 1.0 0.07020919 0.07020919 0.50000000 1.0 0.06017931 0.06017931 0.50000000 1.0 0.05014942 0.05014942 0.50000000 1.0 0.04011954 0.04011954 0.50000000 1.0 0.03008965 0.03008965 0.50000000 1.0 0.02005977 0.02005977 0.50000000 1.0 0.01002988 0.01002988 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 -0.00000000 0.42000000 1.0 0.00000000 -0.00000000 0.40000000 1.0 0.00000000 -0.00000000 0.38000000 1.0 0.00000000 -0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 -0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 -0.00000000 0.22000000 1.0 0.00000000 -0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 -0.00000000 0.12000000 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 -0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01219512 0.01219512 0.00000000 1.0 -0.02439024 0.02439024 0.00000000 1.0 -0.03658537 0.03658537 0.00000000 1.0 -0.04878049 0.04878049 0.00000000 1.0 -0.06097561 0.06097561 0.00000000 1.0 -0.07317073 0.07317073 0.00000000 1.0 -0.08536585 0.08536585 0.00000000 1.0 -0.09756098 0.09756098 0.00000000 1.0 -0.10975610 0.10975610 0.00000000 1.0 -0.12195122 0.12195122 0.00000000 1.0 -0.13414634 0.13414634 0.00000000 1.0 -0.14634146 0.14634146 0.00000000 1.0 -0.15853659 0.15853659 0.00000000 1.0 -0.17073171 0.17073171 0.00000000 1.0 -0.18292683 0.18292683 0.00000000 1.0 -0.19512195 0.19512195 0.00000000 1.0 -0.20731707 0.20731707 0.00000000 1.0 -0.21951220 0.21951220 0.00000000 1.0 -0.23170732 0.23170732 0.00000000 1.0 -0.24390244 0.24390244 0.00000000 1.0 -0.25609756 0.25609756 0.00000000 1.0 -0.26829268 0.26829268 0.00000000 1.0 -0.28048780 0.28048780 0.00000000 1.0 -0.29268293 0.29268293 0.00000000 1.0 -0.30487805 0.30487805 0.00000000 1.0 -0.31707317 0.31707317 0.00000000 1.0 -0.32926829 0.32926829 0.00000000 1.0 -0.34146341 0.34146341 0.00000000 1.0 -0.35365854 0.35365854 0.00000000 1.0 -0.36585366 0.36585366 0.00000000 1.0 -0.37804878 0.37804878 0.00000000 1.0 -0.39024390 0.39024390 0.00000000 1.0 -0.40243902 0.40243902 0.00000000 1.0 -0.41463415 0.41463415 0.00000000 1.0 -0.42682927 0.42682927 0.00000000 1.0 -0.43902439 0.43902439 0.00000000 1.0 -0.45121951 0.45121951 0.00000000 1.0 -0.46341463 0.46341463 0.00000000 1.0 -0.47560976 0.47560976 0.00000000 1.0 -0.48780488 0.48780488 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49013614 0.50986386 0.00000000 1.0 -0.48027228 0.51972772 0.00000000 1.0 -0.47040842 0.52959158 0.00000000 1.0 -0.46054456 0.53945544 0.00000000 1.0 -0.45068070 0.54931930 0.00000000 1.0 -0.44081684 0.55918316 0.00000000 1.0 -0.43095299 0.56904701 0.00000000 1.0 -0.42108913 0.57891087 0.00000000 1.0 -0.41122527 0.58877473 0.00000000 1.0 -0.41122527 0.58877473 0.00000000 1.0 -0.41122527 0.58877473 0.02000000 1.0 -0.41122527 0.58877473 0.04000000 1.0 -0.41122527 0.58877473 0.06000000 1.0 -0.41122527 0.58877473 0.08000000 1.0 -0.41122527 0.58877473 0.10000000 1.0 -0.41122527 0.58877473 0.12000000 1.0 -0.41122527 0.58877473 0.14000000 1.0 -0.41122527 0.58877473 0.16000000 1.0 -0.41122527 0.58877473 0.18000000 1.0 -0.41122527 0.58877473 0.20000000 1.0 -0.41122527 0.58877473 0.22000000 1.0 -0.41122527 0.58877473 0.24000000 1.0 -0.41122527 0.58877473 0.26000000 1.0 -0.41122527 0.58877473 0.28000000 1.0 -0.41122527 0.58877473 0.30000000 1.0 -0.41122527 0.58877473 0.32000000 1.0 -0.41122527 0.58877473 0.34000000 1.0 -0.41122527 0.58877473 0.36000000 1.0 -0.41122527 0.58877473 0.38000000 1.0 -0.41122527 0.58877473 0.40000000 1.0 -0.41122527 0.58877473 0.42000000 1.0 -0.41122527 0.58877473 0.44000000 1.0 -0.41122527 0.58877473 0.46000000 1.0 -0.41122527 0.58877473 0.48000000 1.0 -0.41122527 0.58877473 0.50000000 1.0 -0.41122527 0.58877473 0.50000000 1.0 -0.42108913 0.57891087 0.50000000 1.0 -0.43095299 0.56904701 0.50000000 1.0 -0.44081684 0.55918316 0.50000000 1.0 -0.45068070 0.54931930 0.50000000 1.0 -0.46054456 0.53945544 0.50000000 1.0 -0.47040842 0.52959158 0.50000000 1.0 -0.48027228 0.51972772 0.50000000 1.0 -0.49013614 0.50986386 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48000000 1.0 -0.50000000 0.50000000 0.46000000 1.0 -0.50000000 0.50000000 0.44000000 1.0 -0.50000000 0.50000000 0.42000000 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.38000000 1.0 -0.50000000 0.50000000 0.36000000 1.0 -0.50000000 0.50000000 0.34000000 1.0 -0.50000000 0.50000000 0.32000000 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.28000000 1.0 -0.50000000 0.50000000 0.26000000 1.0 -0.50000000 0.50000000 0.24000000 1.0 -0.50000000 0.50000000 0.22000000 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.18000000 1.0 -0.50000000 0.50000000 0.16000000 1.0 -0.50000000 0.50000000 0.14000000 1.0 -0.50000000 0.50000000 0.12000000 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.08000000 1.0 -0.50000000 0.50000000 0.06000000 1.0 -0.50000000 0.50000000 0.04000000 1.0 -0.50000000 0.50000000 0.02000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01219512 0.01219512 0.50000000 1.0 -0.02439024 0.02439024 0.50000000 1.0 -0.03658537 0.03658537 0.50000000 1.0 -0.04878049 0.04878049 0.50000000 1.0 -0.06097561 0.06097561 0.50000000 1.0 -0.07317073 0.07317073 0.50000000 1.0 -0.08536585 0.08536585 0.50000000 1.0 -0.09756098 0.09756098 0.50000000 1.0 -0.10975610 0.10975610 0.50000000 1.0 -0.12195122 0.12195122 0.50000000 1.0 -0.13414634 0.13414634 0.50000000 1.0 -0.14634146 0.14634146 0.50000000 1.0 -0.15853659 0.15853659 0.50000000 1.0 -0.17073171 0.17073171 0.50000000 1.0 -0.18292683 0.18292683 0.50000000 1.0 -0.19512195 0.19512195 0.50000000 1.0 -0.20731707 0.20731707 0.50000000 1.0 -0.21951220 0.21951220 0.50000000 1.0 -0.23170732 0.23170732 0.50000000 1.0 -0.24390244 0.24390244 0.50000000 1.0 -0.25609756 0.25609756 0.50000000 1.0 -0.26829268 0.26829268 0.50000000 1.0 -0.28048780 0.28048780 0.50000000 1.0 -0.29268293 0.29268293 0.50000000 1.0 -0.30487805 0.30487805 0.50000000 1.0 -0.31707317 0.31707317 0.50000000 1.0 -0.32926829 0.32926829 0.50000000 1.0 -0.34146341 0.34146341 0.50000000 1.0 -0.35365854 0.35365854 0.50000000 1.0 -0.36585366 0.36585366 0.50000000 1.0 -0.37804878 0.37804878 0.50000000 1.0 -0.39024390 0.39024390 0.50000000 1.0 -0.40243902 0.40243902 0.50000000 1.0 -0.41463415 0.41463415 0.50000000 1.0 -0.42682927 0.42682927 0.50000000 1.0 -0.43902439 0.43902439 0.50000000 1.0 -0.45121951 0.45121951 0.50000000 1.0 -0.46341463 0.46341463 0.50000000 1.0 -0.47560976 0.47560976 0.50000000 1.0 -0.48780488 0.48780488 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0