! Pwscf input file created with ciftopw.py ! Compound: Bi2Rh3S2 &control calculation = 'bands' prefix = 'Bi2Rh3S2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2695759141923268 celldm(2) = 1.0000000000000000 celldm(3) = 1.1296564812678866 celldm(4) = 0.5506429267778981 celldm(5) = 0.5506429267778981 celldm(6) = 0.2895804852810432 nat = 14 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 243 0.00000000 0.00000000 0.00000000 1.0 0.01291127 0.01291127 0.00001184 1.0 0.02582255 0.02582255 0.00002368 1.0 0.03873382 0.03873382 0.00003552 1.0 0.05164509 0.05164509 0.00004736 1.0 0.06455637 0.06455637 0.00005920 1.0 0.07746764 0.07746764 0.00007104 1.0 0.09037892 0.09037892 0.00008288 1.0 0.10329019 0.10329019 0.00009472 1.0 0.11620146 0.11620146 0.00010656 1.0 0.12911274 0.12911274 0.00011840 1.0 0.14202401 0.14202401 0.00013024 1.0 0.15493528 0.15493528 0.00014208 1.0 0.16784656 0.16784656 0.00015393 1.0 0.18075783 0.18075783 0.00016577 1.0 0.19366911 0.19366911 0.00017761 1.0 0.20658038 0.20658038 0.00018945 1.0 0.21949165 0.21949165 0.00020129 1.0 0.23240293 0.23240293 0.00021313 1.0 0.24531420 0.24531420 0.00022497 1.0 0.25822547 0.25822547 0.00023681 1.0 0.27113675 0.27113675 0.00024865 1.0 0.28404802 0.28404802 0.00026049 1.0 0.29695930 0.29695930 0.00027233 1.0 0.30987057 0.30987057 0.00028417 1.0 0.32278184 0.32278184 0.00029601 1.0 0.33569312 0.33569312 0.00030785 1.0 0.34860439 0.34860439 0.00031969 1.0 0.36151566 0.36151566 0.00033153 1.0 0.37442694 0.37442694 0.00034337 1.0 0.38733821 0.38733821 0.00035521 1.0 0.40024949 0.40024949 0.00036705 1.0 0.41316076 0.41316076 0.00037889 1.0 0.42607203 0.42607203 0.00039073 1.0 0.43898331 0.43898331 0.00040257 1.0 0.45189458 0.45189458 0.00041441 1.0 0.46480585 0.46480585 0.00042625 1.0 0.47771713 0.47771713 0.00043809 1.0 0.49062840 0.49062840 0.00044993 1.0 0.49062840 0.49062840 0.00044993 1.0 0.49895076 0.49895076 0.01752345 1.0 0.50727312 0.50727312 0.03459696 1.0 0.51559548 0.51559548 0.05167047 1.0 0.51559548 0.51559548 0.05167047 1.0 0.51499566 0.51499566 0.06891391 1.0 0.51439583 0.51439583 0.08615736 1.0 0.51379600 0.51379600 0.10340080 1.0 0.51319618 0.51319618 0.12064424 1.0 0.51259635 0.51259635 0.13788769 1.0 0.51199652 0.51199652 0.15513113 1.0 0.51139670 0.51139670 0.17237457 1.0 0.51079687 0.51079687 0.18961802 1.0 0.51019705 0.51019705 0.20686146 1.0 0.50959722 0.50959722 0.22410490 1.0 0.50899739 0.50899739 0.24134835 1.0 0.50839757 0.50839757 0.25859179 1.0 0.50779774 0.50779774 0.27583523 1.0 0.50719791 0.50719791 0.29307868 1.0 0.50659809 0.50659809 0.31032212 1.0 0.50599826 0.50599826 0.32756556 1.0 0.50539844 0.50539844 0.34480901 1.0 0.50479861 0.50479861 0.36205245 1.0 0.50419878 0.50419878 0.37929590 1.0 0.50359896 0.50359896 0.39653934 1.0 0.50299913 0.50299913 0.41378278 1.0 0.50239930 0.50239930 0.43102623 1.0 0.50179948 0.50179948 0.44826967 1.0 0.50119965 0.50119965 0.46551311 1.0 0.50059983 0.50059983 0.48275656 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51281426 0.48718574 0.50000000 1.0 0.52562852 0.47437148 0.50000000 1.0 0.53844278 0.46155722 0.50000000 1.0 0.55125704 0.44874296 0.50000000 1.0 0.56407130 0.43592870 0.50000000 1.0 0.57688556 0.42311444 0.50000000 1.0 0.58969981 0.41030019 0.50000000 1.0 0.60251407 0.39748593 0.50000000 1.0 0.61532833 0.38467167 0.50000000 1.0 0.62814259 0.37185741 0.50000000 1.0 0.64095685 0.35904315 0.50000000 1.0 0.65377111 0.34622889 0.50000000 1.0 0.66658537 0.33341463 0.50000000 1.0 0.67939963 0.32060037 0.50000000 1.0 0.69221389 0.30778611 0.50000000 1.0 0.70502815 0.29497185 0.50000000 1.0 0.71784241 0.28215759 0.50000000 1.0 0.73065667 0.26934333 0.50000000 1.0 0.74347092 0.25652908 0.50000000 1.0 0.25652908 -0.25652908 0.50000000 1.0 0.24370262 -0.24370262 0.50000000 1.0 0.23087617 -0.23087617 0.50000000 1.0 0.21804971 -0.21804971 0.50000000 1.0 0.20522326 -0.20522326 0.50000000 1.0 0.19239681 -0.19239681 0.50000000 1.0 0.17957035 -0.17957035 0.50000000 1.0 0.16674390 -0.16674390 0.50000000 1.0 0.15391745 -0.15391745 0.50000000 1.0 0.14109099 -0.14109099 0.50000000 1.0 0.12826454 -0.12826454 0.50000000 1.0 0.11543808 -0.11543808 0.50000000 1.0 0.10261163 -0.10261163 0.50000000 1.0 0.08978518 -0.08978518 0.50000000 1.0 0.07695872 -0.07695872 0.50000000 1.0 0.06413227 -0.06413227 0.50000000 1.0 0.05130582 -0.05130582 0.50000000 1.0 0.03847936 -0.03847936 0.50000000 1.0 0.02565291 -0.02565291 0.50000000 1.0 0.01282645 -0.01282645 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01791005 0.01791005 0.51727805 1.0 0.03582010 0.03582010 0.53455611 1.0 0.05373015 0.05373015 0.55183416 1.0 0.07164020 0.07164020 0.56911222 1.0 0.08955025 0.08955025 0.58639027 1.0 0.10746030 0.10746030 0.60366832 1.0 0.12537036 0.12537036 0.62094638 1.0 0.14328041 0.14328041 0.63822443 1.0 0.16119046 0.16119046 0.65550249 1.0 0.17910051 0.17910051 0.67278054 1.0 0.19701056 0.19701056 0.69005859 1.0 0.21492061 0.21492061 0.70733665 1.0 0.23283066 0.23283066 0.72461470 1.0 0.25074071 0.25074071 0.74189275 1.0 0.26865076 0.26865076 0.75917081 1.0 0.28656081 0.28656081 0.77644886 1.0 0.30447086 0.30447086 0.79372692 1.0 0.32238091 0.32238091 0.81100497 1.0 0.34029097 0.34029097 0.82828302 1.0 0.35820102 0.35820102 0.84556108 1.0 0.37611107 0.37611107 0.86283913 1.0 0.39402112 0.39402112 0.88011719 1.0 0.41193117 0.41193117 0.89739524 1.0 0.42984122 0.42984122 0.91467329 1.0 0.44775127 0.44775127 0.93195135 1.0 0.46566132 0.46566132 0.94922940 1.0 0.46566132 0.46566132 0.94922940 1.0 0.47503292 0.47503292 0.94877947 1.0 0.48440452 0.48440452 0.94832953 1.0 0.53433868 -0.46566132 0.05077060 1.0 0.52601632 -0.47398368 0.03369709 1.0 0.51769396 -0.48230604 0.01662358 1.0 0.50937160 -0.49062840 -0.00044993 1.0 0.50937160 -0.49062840 -0.00044993 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48684211 -0.48684211 0.00000000 1.0 0.47368421 -0.47368421 0.00000000 1.0 0.46052632 -0.46052632 0.00000000 1.0 0.44736842 -0.44736842 0.00000000 1.0 0.43421053 -0.43421053 0.00000000 1.0 0.42105263 -0.42105263 0.00000000 1.0 0.40789474 -0.40789474 0.00000000 1.0 0.39473684 -0.39473684 0.00000000 1.0 0.38157895 -0.38157895 0.00000000 1.0 0.36842105 -0.36842105 0.00000000 1.0 0.35526316 -0.35526316 0.00000000 1.0 0.34210526 -0.34210526 0.00000000 1.0 0.32894737 -0.32894737 0.00000000 1.0 0.31578947 -0.31578947 0.00000000 1.0 0.30263158 -0.30263158 0.00000000 1.0 0.28947368 -0.28947368 0.00000000 1.0 0.27631579 -0.27631579 0.00000000 1.0 0.26315789 -0.26315789 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23684211 -0.23684211 0.00000000 1.0 0.22368421 -0.22368421 0.00000000 1.0 0.21052632 -0.21052632 0.00000000 1.0 0.19736842 -0.19736842 0.00000000 1.0 0.18421053 -0.18421053 0.00000000 1.0 0.17105263 -0.17105263 0.00000000 1.0 0.15789474 -0.15789474 0.00000000 1.0 0.14473684 -0.14473684 0.00000000 1.0 0.13157895 -0.13157895 0.00000000 1.0 0.11842105 -0.11842105 0.00000000 1.0 0.10526316 -0.10526316 0.00000000 1.0 0.09210526 -0.09210526 0.00000000 1.0 0.07894737 -0.07894737 0.00000000 1.0 0.06578947 -0.06578947 0.00000000 1.0 0.05263158 -0.05263158 0.00000000 1.0 0.03947368 -0.03947368 0.00000000 1.0 0.02631579 -0.02631579 0.00000000 1.0 0.01315789 -0.01315789 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.09259259 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12962963 0.00000000 0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18518519 0.00000000 0.00000000 1.0 0.20370370 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25925926 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.31481481 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48214286 0.00000000 0.48214286 1.0 0.46428571 0.00000000 0.46428571 1.0 0.44642857 0.00000000 0.44642857 1.0 0.42857143 0.00000000 0.42857143 1.0 0.41071429 0.00000000 0.41071429 1.0 0.39285714 0.00000000 0.39285714 1.0 0.37500000 0.00000000 0.37500000 1.0 0.35714286 0.00000000 0.35714286 1.0 0.33928571 0.00000000 0.33928571 1.0 0.32142857 0.00000000 0.32142857 1.0 0.30357143 0.00000000 0.30357143 1.0 0.28571429 0.00000000 0.28571429 1.0 0.26785714 0.00000000 0.26785714 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23214286 0.00000000 0.23214286 1.0 0.21428571 0.00000000 0.21428571 1.0 0.19642857 0.00000000 0.19642857 1.0 0.17857143 0.00000000 0.17857143 1.0 0.16071429 0.00000000 0.16071429 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.12500000 0.00000000 0.12500000 1.0 0.10714286 0.00000000 0.10714286 1.0 0.08928571 0.00000000 0.08928571 1.0 0.07142857 0.00000000 0.07142857 1.0 0.05357143 0.00000000 0.05357143 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.01785714 -0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0