! Pwscf input file created with ciftopw.py ! Compound: AgSbS2 &control calculation = 'bands' prefix = 'AgSbS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8470212523470000 celldm(2) = 1.0000000000000000 celldm(3) = 1.9442949172391801 celldm(4) = 0.1394958909436980 celldm(5) = 0.1394958909436980 celldm(6) = 0.7896982006171084 nat = 16 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 -0.00000000 1.0 0.04000000 0.04000000 -0.00000000 1.0 0.06000000 0.06000000 -0.00000000 1.0 0.08000000 0.08000000 -0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.12000000 0.12000000 -0.00000000 1.0 0.14000000 0.14000000 -0.00000000 1.0 0.16000000 0.16000000 -0.00000000 1.0 0.18000000 0.18000000 -0.00000000 1.0 0.20000000 0.20000000 -0.00000000 1.0 0.22000000 0.22000000 -0.00000000 1.0 0.24000000 0.24000000 -0.00000000 1.0 0.26000000 0.26000000 0.00000000 1.0 0.28000000 0.28000000 -0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.32000000 0.32000000 -0.00000000 1.0 0.34000000 0.34000000 -0.00000000 1.0 0.36000000 0.36000000 -0.00000000 1.0 0.38000000 0.38000000 -0.00000000 1.0 0.40000000 0.40000000 -0.00000000 1.0 0.42000000 0.42000000 -0.00000000 1.0 0.44000000 0.44000000 -0.00000000 1.0 0.46000000 0.46000000 -0.00000000 1.0 0.48000000 0.48000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50283956 0.50283956 0.03957779 1.0 0.50567912 0.50567912 0.07915557 1.0 0.50851867 0.50851867 0.11873336 1.0 0.51135823 0.51135823 0.15831114 1.0 0.51419779 0.51419779 0.19788893 1.0 0.51703735 0.51703735 0.23746671 1.0 0.51987691 0.51987691 0.27704450 1.0 0.52271646 0.52271646 0.31662228 1.0 0.52555602 0.52555602 0.35620007 1.0 0.52555602 0.52555602 0.35620007 1.0 0.51916702 0.51916702 0.39215005 1.0 0.51277801 0.51277801 0.42810003 1.0 0.50638901 0.50638901 0.46405002 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50700873 0.49299127 0.50000000 1.0 0.51401746 0.48598254 0.50000000 1.0 0.52102619 0.47897381 0.50000000 1.0 0.52803491 0.47196509 0.50000000 1.0 0.53504364 0.46495636 0.50000000 1.0 0.54205237 0.45794763 0.50000000 1.0 0.54906110 0.45093890 0.50000000 1.0 0.55606983 0.44393017 0.50000000 1.0 0.56307856 0.43692144 0.50000000 1.0 0.57008729 0.42991271 0.50000000 1.0 0.57709601 0.42290399 0.50000000 1.0 0.58410474 0.41589526 0.50000000 1.0 0.59111347 0.40888653 0.50000000 1.0 0.59812220 0.40187780 0.50000000 1.0 0.60513093 0.39486907 0.50000000 1.0 0.61213966 0.38786034 0.50000000 1.0 0.61914838 0.38085162 0.50000000 1.0 0.62615711 0.37384289 0.50000000 1.0 0.63316584 0.36683416 0.50000000 1.0 0.64017457 0.35982543 0.50000000 1.0 0.64718330 0.35281670 0.50000000 1.0 0.65419203 0.34580797 0.50000000 1.0 0.66120076 0.33879924 0.50000000 1.0 0.66820948 0.33179052 0.50000000 1.0 0.67521821 0.32478179 0.50000000 1.0 0.68222694 0.31777306 0.50000000 1.0 0.68923567 0.31076433 0.50000000 1.0 0.69624440 0.30375560 0.50000000 1.0 0.70325313 0.29674687 0.50000000 1.0 0.71026186 0.28973814 0.50000000 1.0 0.71727058 0.28272942 0.50000000 1.0 0.72427931 0.27572069 0.50000000 1.0 0.27572069 -0.27572069 0.50000000 1.0 0.26882767 -0.26882767 0.50000000 1.0 0.26193465 -0.26193465 0.50000000 1.0 0.25504164 -0.25504164 0.50000000 1.0 0.24814862 -0.24814862 0.50000000 1.0 0.24125560 -0.24125560 0.50000000 1.0 0.23436258 -0.23436258 0.50000000 1.0 0.22746957 -0.22746957 0.50000000 1.0 0.22057655 -0.22057655 0.50000000 1.0 0.21368353 -0.21368353 0.50000000 1.0 0.20679052 -0.20679052 0.50000000 1.0 0.19989750 -0.19989750 0.50000000 1.0 0.19300448 -0.19300448 0.50000000 1.0 0.18611146 -0.18611146 0.50000000 1.0 0.17921845 -0.17921845 0.50000000 1.0 0.17232543 -0.17232543 0.50000000 1.0 0.16543241 -0.16543241 0.50000000 1.0 0.15853940 -0.15853940 0.50000000 1.0 0.15164638 -0.15164638 0.50000000 1.0 0.14475336 -0.14475336 0.50000000 1.0 0.13786034 -0.13786034 0.50000000 1.0 0.13096733 -0.13096733 0.50000000 1.0 0.12407431 -0.12407431 0.50000000 1.0 0.11718129 -0.11718129 0.50000000 1.0 0.11028828 -0.11028828 0.50000000 1.0 0.10339526 -0.10339526 0.50000000 1.0 0.09650224 -0.09650224 0.50000000 1.0 0.08960922 -0.08960922 0.50000000 1.0 0.08271621 -0.08271621 0.50000000 1.0 0.07582319 -0.07582319 0.50000000 1.0 0.06893017 -0.06893017 0.50000000 1.0 0.06203715 -0.06203715 0.50000000 1.0 0.05514414 -0.05514414 0.50000000 1.0 0.04825112 -0.04825112 0.50000000 1.0 0.04135810 -0.04135810 0.50000000 1.0 0.03446509 -0.03446509 0.50000000 1.0 0.02757207 -0.02757207 0.50000000 1.0 0.02067905 -0.02067905 0.50000000 1.0 0.01378603 -0.01378603 0.50000000 1.0 0.00689302 -0.00689302 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01976850 0.01976850 0.50599166 1.0 0.03953700 0.03953700 0.51198333 1.0 0.05930550 0.05930550 0.51797499 1.0 0.07907400 0.07907400 0.52396666 1.0 0.09884250 0.09884250 0.52995832 1.0 0.11861099 0.11861099 0.53594998 1.0 0.13837949 0.13837949 0.54194165 1.0 0.15814799 0.15814799 0.54793331 1.0 0.17791649 0.17791649 0.55392498 1.0 0.19768499 0.19768499 0.55991664 1.0 0.21745349 0.21745349 0.56590830 1.0 0.23722199 0.23722199 0.57189997 1.0 0.25699049 0.25699049 0.57789163 1.0 0.27675899 0.27675899 0.58388330 1.0 0.29652749 0.29652749 0.58987496 1.0 0.31629598 0.31629598 0.59586662 1.0 0.33606448 0.33606448 0.60185829 1.0 0.35583298 0.35583298 0.60784995 1.0 0.37560148 0.37560148 0.61384161 1.0 0.39536998 0.39536998 0.61983328 1.0 0.41513848 0.41513848 0.62582494 1.0 0.43490698 0.43490698 0.63181661 1.0 0.45467548 0.45467548 0.63780827 1.0 0.47444398 0.47444398 0.64379993 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50687407 0.49312593 -0.00000000 1.0 0.51374814 0.48625186 -0.00000000 1.0 0.52062221 0.47937779 -0.00000000 1.0 0.52749628 0.47250372 -0.00000000 1.0 0.53437035 0.46562965 -0.00000000 1.0 0.54124443 0.45875557 -0.00000000 1.0 0.54811850 0.45188150 -0.00000000 1.0 0.55499257 0.44500743 -0.00000000 1.0 0.56186664 0.43813336 -0.00000000 1.0 0.56874071 0.43125929 -0.00000000 1.0 0.57561478 0.42438522 -0.00000000 1.0 0.58248885 0.41751115 -0.00000000 1.0 0.58936292 0.41063708 -0.00000000 1.0 0.59623699 0.40376301 -0.00000000 1.0 0.60311106 0.39688894 -0.00000000 1.0 0.60998514 0.39001486 -0.00000000 1.0 0.61685921 0.38314079 -0.00000000 1.0 0.62373328 0.37626672 -0.00000000 1.0 0.63060735 0.36939265 -0.00000000 1.0 0.63748142 0.36251858 -0.00000000 1.0 0.64435549 0.35564451 -0.00000000 1.0 0.65122956 0.34877044 -0.00000000 1.0 0.65810363 0.34189637 -0.00000000 1.0 0.66497770 0.33502230 -0.00000000 1.0 0.67185177 0.32814823 -0.00000000 1.0 0.67872584 0.32127416 -0.00000000 1.0 0.68559992 0.31440008 -0.00000000 1.0 0.69247399 0.30752601 -0.00000000 1.0 0.69934806 0.30065194 -0.00000000 1.0 0.70622213 0.29377787 -0.00000000 1.0 0.71309620 0.28690380 -0.00000000 1.0 0.71997027 0.28002973 -0.00000000 1.0 0.28002973 -0.28002973 0.00000000 1.0 0.27302899 -0.27302899 0.00000000 1.0 0.26602824 -0.26602824 0.00000000 1.0 0.25902750 -0.25902750 0.00000000 1.0 0.25202676 -0.25202676 0.00000000 1.0 0.24502601 -0.24502601 0.00000000 1.0 0.23802527 -0.23802527 0.00000000 1.0 0.23102453 -0.23102453 0.00000000 1.0 0.22402378 -0.22402378 0.00000000 1.0 0.21702304 -0.21702304 0.00000000 1.0 0.21002230 -0.21002230 0.00000000 1.0 0.20302155 -0.20302155 0.00000000 1.0 0.19602081 -0.19602081 0.00000000 1.0 0.18902007 -0.18902007 0.00000000 1.0 0.18201932 -0.18201932 0.00000000 1.0 0.17501858 -0.17501858 0.00000000 1.0 0.16801784 -0.16801784 0.00000000 1.0 0.16101709 -0.16101709 0.00000000 1.0 0.15401635 -0.15401635 0.00000000 1.0 0.14701561 -0.14701561 0.00000000 1.0 0.14001486 -0.14001486 0.00000000 1.0 0.13301412 -0.13301412 0.00000000 1.0 0.12601338 -0.12601338 0.00000000 1.0 0.11901264 -0.11901264 0.00000000 1.0 0.11201189 -0.11201189 0.00000000 1.0 0.10501115 -0.10501115 0.00000000 1.0 0.09801041 -0.09801041 0.00000000 1.0 0.09100966 -0.09100966 0.00000000 1.0 0.08400892 -0.08400892 0.00000000 1.0 0.07700818 -0.07700818 0.00000000 1.0 0.07000743 -0.07000743 0.00000000 1.0 0.06300669 -0.06300669 0.00000000 1.0 0.05600595 -0.05600595 0.00000000 1.0 0.04900520 -0.04900520 0.00000000 1.0 0.04200446 -0.04200446 0.00000000 1.0 0.03500372 -0.03500372 0.00000000 1.0 0.02800297 -0.02800297 0.00000000 1.0 0.02100223 -0.02100223 0.00000000 1.0 0.01400149 -0.01400149 0.00000000 1.0 0.00700074 -0.00700074 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 0.48750000 0.00000000 0.48750000 1.0 0.47500000 0.00000000 0.47500000 1.0 0.46250000 0.00000000 0.46250000 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42500000 0.00000000 0.42500000 1.0 0.41250000 0.00000000 0.41250000 1.0 0.40000000 -0.00000000 0.40000000 1.0 0.38750000 0.00000000 0.38750000 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36250000 0.00000000 0.36250000 1.0 0.35000000 -0.00000000 0.35000000 1.0 0.33750000 0.00000000 0.33750000 1.0 0.32500000 0.00000000 0.32500000 1.0 0.31250000 0.00000000 0.31250000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28750000 -0.00000000 0.28750000 1.0 0.27500000 0.00000000 0.27500000 1.0 0.26250000 0.00000000 0.26250000 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23750000 -0.00000000 0.23750000 1.0 0.22500000 0.00000000 0.22500000 1.0 0.21250000 0.00000000 0.21250000 1.0 0.20000000 -0.00000000 0.20000000 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17500000 0.00000000 0.17500000 1.0 0.16250000 -0.00000000 0.16250000 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13750000 -0.00000000 0.13750000 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11250000 0.00000000 0.11250000 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08750000 0.00000000 0.08750000 1.0 0.07500000 0.00000000 0.07500000 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03750000 0.00000000 0.03750000 1.0 0.02500000 -0.00000000 0.02500000 1.0 0.01250000 0.00000000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0