! Pwscf input file created with ciftopw.py ! Compound: CsAg3S2 &control calculation = 'bands' prefix = 'CsAg3S2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.8200725200295977 celldm(2) = 1.0000000000000000 celldm(3) = 1.0726714027217523 celldm(4) = 0.3774701999879135 celldm(5) = 0.3774701999879135 celldm(6) = 0.8665486536257797 nat = 12 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06818182 0.06818182 -0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.11363636 0.11363636 0.00000000 1.0 0.13636364 0.13636364 -0.00000000 1.0 0.15909091 0.15909091 0.00000000 1.0 0.18181818 0.18181818 0.00000000 1.0 0.20454545 0.20454545 0.00000000 1.0 0.22727273 0.22727273 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.27272727 0.27272727 -0.00000000 1.0 0.29545455 0.29545455 -0.00000000 1.0 0.31818182 0.31818182 0.00000000 1.0 0.34090909 0.34090909 0.00000000 1.0 0.36363636 0.36363636 0.00000000 1.0 0.38636364 0.38636364 0.00000000 1.0 0.40909091 0.40909091 0.00000000 1.0 0.43181818 0.43181818 0.00000000 1.0 0.45454545 0.45454545 0.00000000 1.0 0.47727273 0.47727273 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50979679 0.50979679 0.02783991 1.0 0.51959358 0.51959358 0.05567981 1.0 0.52939037 0.52939037 0.08351972 1.0 0.53918715 0.53918715 0.11135962 1.0 0.54898394 0.54898394 0.13919953 1.0 0.55878073 0.55878073 0.16703943 1.0 0.56857752 0.56857752 0.19487934 1.0 0.57837431 0.57837431 0.22271924 1.0 0.58817110 0.58817110 0.25055915 1.0 0.59796788 0.59796788 0.27839906 1.0 0.60776467 0.60776467 0.30623896 1.0 0.61756146 0.61756146 0.33407887 1.0 0.61756146 0.61756146 0.33407887 1.0 0.60580531 0.60580531 0.35067098 1.0 0.59404917 0.59404917 0.36726309 1.0 0.58229302 0.58229302 0.38385521 1.0 0.57053688 0.57053688 0.40044732 1.0 0.55878073 0.55878073 0.41703943 1.0 0.54702458 0.54702458 0.43363155 1.0 0.53526844 0.53526844 0.45022366 1.0 0.52351229 0.52351229 0.46681577 1.0 0.51175615 0.51175615 0.48340789 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50677088 0.49322912 0.50000000 1.0 0.51354176 0.48645824 0.50000000 1.0 0.52031264 0.47968736 0.50000000 1.0 0.52708352 0.47291648 0.50000000 1.0 0.53385440 0.46614560 0.50000000 1.0 0.54062528 0.45937472 0.50000000 1.0 0.54739616 0.45260384 0.50000000 1.0 0.55416704 0.44583296 0.50000000 1.0 0.56093792 0.43906208 0.50000000 1.0 0.56770880 0.43229120 0.50000000 1.0 0.57447968 0.42552032 0.50000000 1.0 0.58125055 0.41874945 0.50000000 1.0 0.58802143 0.41197857 0.50000000 1.0 0.59479231 0.40520769 0.50000000 1.0 0.60156319 0.39843681 0.50000000 1.0 0.60833407 0.39166593 0.50000000 1.0 0.61510495 0.38489505 0.50000000 1.0 0.62187583 0.37812417 0.50000000 1.0 0.62864671 0.37135329 0.50000000 1.0 0.63541759 0.36458241 0.50000000 1.0 0.64218847 0.35781153 0.50000000 1.0 0.64895935 0.35104065 0.50000000 1.0 0.65573023 0.34426977 0.50000000 1.0 0.66250111 0.33749889 0.50000000 1.0 0.66927199 0.33072801 0.50000000 1.0 0.67604287 0.32395713 0.50000000 1.0 0.68281375 0.31718625 0.50000000 1.0 0.68958463 0.31041537 0.50000000 1.0 0.69635551 0.30364449 0.50000000 1.0 0.70312639 0.29687361 0.50000000 1.0 0.70989727 0.29010273 0.50000000 1.0 0.71666815 0.28333185 0.50000000 1.0 0.72343903 0.27656097 0.50000000 1.0 0.73020990 0.26979010 0.50000000 1.0 0.73698078 0.26301922 0.50000000 1.0 0.74375166 0.25624834 0.50000000 1.0 0.25624834 -0.25624834 0.50000000 1.0 0.24950496 -0.24950496 0.50000000 1.0 0.24276158 -0.24276158 0.50000000 1.0 0.23601820 -0.23601820 0.50000000 1.0 0.22927483 -0.22927483 0.50000000 1.0 0.22253145 -0.22253145 0.50000000 1.0 0.21578807 -0.21578807 0.50000000 1.0 0.20904470 -0.20904470 0.50000000 1.0 0.20230132 -0.20230132 0.50000000 1.0 0.19555794 -0.19555794 0.50000000 1.0 0.18881456 -0.18881456 0.50000000 1.0 0.18207119 -0.18207119 0.50000000 1.0 0.17532781 -0.17532781 0.50000000 1.0 0.16858443 -0.16858443 0.50000000 1.0 0.16184105 -0.16184105 0.50000000 1.0 0.15509768 -0.15509768 0.50000000 1.0 0.14835430 -0.14835430 0.50000000 1.0 0.14161092 -0.14161092 0.50000000 1.0 0.13486755 -0.13486755 0.50000000 1.0 0.12812417 -0.12812417 0.50000000 1.0 0.12138079 -0.12138079 0.50000000 1.0 0.11463741 -0.11463741 0.50000000 1.0 0.10789404 -0.10789404 0.50000000 1.0 0.10115066 -0.10115066 0.50000000 1.0 0.09440728 -0.09440728 0.50000000 1.0 0.08766390 -0.08766390 0.50000000 1.0 0.08092053 -0.08092053 0.50000000 1.0 0.07417715 -0.07417715 0.50000000 1.0 0.06743377 -0.06743377 0.50000000 1.0 0.06069040 -0.06069040 0.50000000 1.0 0.05394702 -0.05394702 0.50000000 1.0 0.04720364 -0.04720364 0.50000000 1.0 0.04046026 -0.04046026 0.50000000 1.0 0.03371689 -0.03371689 0.50000000 1.0 0.02697351 -0.02697351 0.50000000 1.0 0.02023013 -0.02023013 0.50000000 1.0 0.01348675 -0.01348675 0.50000000 1.0 0.00674338 -0.00674338 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02549590 0.02549590 0.51106141 1.0 0.05099181 0.05099181 0.52212282 1.0 0.07648771 0.07648771 0.53318423 1.0 0.10198361 0.10198361 0.54424564 1.0 0.12747951 0.12747951 0.55530704 1.0 0.15297542 0.15297542 0.56636845 1.0 0.17847132 0.17847132 0.57742986 1.0 0.20396722 0.20396722 0.58849127 1.0 0.22946312 0.22946312 0.59955268 1.0 0.25495903 0.25495903 0.61061409 1.0 0.28045493 0.28045493 0.62167550 1.0 0.30595083 0.30595083 0.63273691 1.0 0.33144673 0.33144673 0.64379832 1.0 0.35694264 0.35694264 0.65485972 1.0 0.38243854 0.38243854 0.66592113 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50673251 0.49326749 0.00000000 1.0 0.51346502 0.48653498 0.00000000 1.0 0.52019753 0.47980247 0.00000000 1.0 0.52693005 0.47306995 0.00000000 1.0 0.53366256 0.46633744 0.00000000 1.0 0.54039507 0.45960493 0.00000000 1.0 0.54712758 0.45287242 0.00000000 1.0 0.55386009 0.44613991 0.00000000 1.0 0.56059260 0.43940740 0.00000000 1.0 0.56732511 0.43267489 0.00000000 1.0 0.57405763 0.42594237 0.00000000 1.0 0.58079014 0.41920986 0.00000000 1.0 0.58752265 0.41247735 0.00000000 1.0 0.59425516 0.40574484 0.00000000 1.0 0.60098767 0.39901233 0.00000000 1.0 0.60772018 0.39227982 0.00000000 1.0 0.61445270 0.38554730 0.00000000 1.0 0.62118521 0.37881479 0.00000000 1.0 0.62791772 0.37208228 0.00000000 1.0 0.63465023 0.36534977 0.00000000 1.0 0.64138274 0.35861726 0.00000000 1.0 0.64811525 0.35188475 0.00000000 1.0 0.65484776 0.34515224 0.00000000 1.0 0.66158028 0.33841972 0.00000000 1.0 0.66831279 0.33168721 0.00000000 1.0 0.67504530 0.32495470 0.00000000 1.0 0.68177781 0.31822219 0.00000000 1.0 0.68851032 0.31148968 0.00000000 1.0 0.69524283 0.30475717 0.00000000 1.0 0.70197534 0.29802466 0.00000000 1.0 0.70870786 0.29129214 0.00000000 1.0 0.71544037 0.28455963 0.00000000 1.0 0.72217288 0.27782712 0.00000000 1.0 0.72890539 0.27109461 0.00000000 1.0 0.27109461 -0.27109461 0.00000000 1.0 0.26431724 -0.26431724 0.00000000 1.0 0.25753988 -0.25753988 0.00000000 1.0 0.25076251 -0.25076251 0.00000000 1.0 0.24398515 -0.24398515 0.00000000 1.0 0.23720778 -0.23720778 0.00000000 1.0 0.23043042 -0.23043042 0.00000000 1.0 0.22365305 -0.22365305 0.00000000 1.0 0.21687569 -0.21687569 0.00000000 1.0 0.21009832 -0.21009832 0.00000000 1.0 0.20332096 -0.20332096 0.00000000 1.0 0.19654359 -0.19654359 0.00000000 1.0 0.18976623 -0.18976623 0.00000000 1.0 0.18298886 -0.18298886 0.00000000 1.0 0.17621150 -0.17621150 0.00000000 1.0 0.16943413 -0.16943413 0.00000000 1.0 0.16265677 -0.16265677 0.00000000 1.0 0.15587940 -0.15587940 0.00000000 1.0 0.14910204 -0.14910204 0.00000000 1.0 0.14232467 -0.14232467 0.00000000 1.0 0.13554730 -0.13554730 0.00000000 1.0 0.12876994 -0.12876994 0.00000000 1.0 0.12199257 -0.12199257 0.00000000 1.0 0.11521521 -0.11521521 0.00000000 1.0 0.10843784 -0.10843784 0.00000000 1.0 0.10166048 -0.10166048 0.00000000 1.0 0.09488311 -0.09488311 0.00000000 1.0 0.08810575 -0.08810575 0.00000000 1.0 0.08132838 -0.08132838 0.00000000 1.0 0.07455102 -0.07455102 0.00000000 1.0 0.06777365 -0.06777365 0.00000000 1.0 0.06099629 -0.06099629 0.00000000 1.0 0.05421892 -0.05421892 0.00000000 1.0 0.04744156 -0.04744156 0.00000000 1.0 0.04066419 -0.04066419 0.00000000 1.0 0.03388683 -0.03388683 0.00000000 1.0 0.02710946 -0.02710946 0.00000000 1.0 0.02033210 -0.02033210 0.00000000 1.0 0.01355473 -0.01355473 0.00000000 1.0 0.00677737 -0.00677737 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.00000000 -0.00000000 1.0 0.02631579 0.00000000 -0.00000000 1.0 0.03947368 0.00000000 0.00000000 1.0 0.05263158 0.00000000 -0.00000000 1.0 0.06578947 0.00000000 0.00000000 1.0 0.07894737 0.00000000 0.00000000 1.0 0.09210526 0.00000000 0.00000000 1.0 0.10526316 0.00000000 -0.00000000 1.0 0.11842105 0.00000000 0.00000000 1.0 0.13157895 0.00000000 0.00000000 1.0 0.14473684 0.00000000 0.00000000 1.0 0.15789474 0.00000000 0.00000000 1.0 0.17105263 0.00000000 -0.00000000 1.0 0.18421053 0.00000000 0.00000000 1.0 0.19736842 0.00000000 0.00000000 1.0 0.21052632 0.00000000 -0.00000000 1.0 0.22368421 0.00000000 0.00000000 1.0 0.23684211 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26315789 0.00000000 0.00000000 1.0 0.27631579 0.00000000 0.00000000 1.0 0.28947368 0.00000000 0.00000000 1.0 0.30263158 0.00000000 0.00000000 1.0 0.31578947 0.00000000 0.00000000 1.0 0.32894737 0.00000000 -0.00000000 1.0 0.34210526 0.00000000 -0.00000000 1.0 0.35526316 0.00000000 0.00000000 1.0 0.36842105 0.00000000 0.00000000 1.0 0.38157895 0.00000000 0.00000000 1.0 0.39473684 0.00000000 0.00000000 1.0 0.40789474 0.00000000 0.00000000 1.0 0.42105263 0.00000000 -0.00000000 1.0 0.43421053 0.00000000 -0.00000000 1.0 0.44736842 0.00000000 0.00000000 1.0 0.46052632 0.00000000 0.00000000 1.0 0.47368421 0.00000000 0.00000000 1.0 0.48684211 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48780488 0.00000000 0.48780488 1.0 0.47560976 0.00000000 0.47560976 1.0 0.46341463 0.00000000 0.46341463 1.0 0.45121951 0.00000000 0.45121951 1.0 0.43902439 0.00000000 0.43902439 1.0 0.42682927 -0.00000000 0.42682927 1.0 0.41463415 -0.00000000 0.41463415 1.0 0.40243902 -0.00000000 0.40243902 1.0 0.39024390 0.00000000 0.39024390 1.0 0.37804878 0.00000000 0.37804878 1.0 0.36585366 0.00000000 0.36585366 1.0 0.35365854 0.00000000 0.35365854 1.0 0.34146341 0.00000000 0.34146341 1.0 0.32926829 0.00000000 0.32926829 1.0 0.31707317 0.00000000 0.31707317 1.0 0.30487805 0.00000000 0.30487805 1.0 0.29268293 0.00000000 0.29268293 1.0 0.28048780 0.00000000 0.28048780 1.0 0.26829268 0.00000000 0.26829268 1.0 0.25609756 0.00000000 0.25609756 1.0 0.24390244 0.00000000 0.24390244 1.0 0.23170732 0.00000000 0.23170732 1.0 0.21951220 0.00000000 0.21951220 1.0 0.20731707 0.00000000 0.20731707 1.0 0.19512195 0.00000000 0.19512195 1.0 0.18292683 0.00000000 0.18292683 1.0 0.17073171 0.00000000 0.17073171 1.0 0.15853659 0.00000000 0.15853659 1.0 0.14634146 0.00000000 0.14634146 1.0 0.13414634 0.00000000 0.13414634 1.0 0.12195122 -0.00000000 0.12195122 1.0 0.10975610 -0.00000000 0.10975610 1.0 0.09756098 -0.00000000 0.09756098 1.0 0.08536585 -0.00000000 0.08536585 1.0 0.07317073 -0.00000000 0.07317073 1.0 0.06097561 0.00000000 0.06097561 1.0 0.04878049 0.00000000 0.04878049 1.0 0.03658537 0.00000000 0.03658537 1.0 0.02439024 -0.00000000 0.02439024 1.0 0.01219512 -0.00000000 0.01219512 1.0 0.00000000 0.00000000 0.00000000 1.0