! Pwscf input file created with ciftopw.py ! Compound: Y2Si5Rh3 &control calculation = 'bands' prefix = 'Y2Si5Rh3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2247743415320542 celldm(2) = 1.0000000000000000 celldm(3) = 0.7020327496498346 celldm(4) = 0.3281571059812692 celldm(5) = 0.3281571059812692 celldm(6) = -0.0546586187939604 nat = 20 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.01516485 0.01516485 0.00012086 1.0 0.03032970 0.03032970 0.00024172 1.0 0.04549456 0.04549456 0.00036258 1.0 0.06065941 0.06065941 0.00048345 1.0 0.07582426 0.07582426 0.00060431 1.0 0.09098911 0.09098911 0.00072517 1.0 0.10615397 0.10615397 0.00084603 1.0 0.12131882 0.12131882 0.00096689 1.0 0.13648367 0.13648367 0.00108775 1.0 0.15164852 0.15164852 0.00120861 1.0 0.16681338 0.16681338 0.00132947 1.0 0.18197823 0.18197823 0.00145034 1.0 0.19714308 0.19714308 0.00157120 1.0 0.21230793 0.21230793 0.00169206 1.0 0.22747279 0.22747279 0.00181292 1.0 0.24263764 0.24263764 0.00193378 1.0 0.25780249 0.25780249 0.00205464 1.0 0.27296734 0.27296734 0.00217550 1.0 0.28813220 0.28813220 0.00229636 1.0 0.30329705 0.30329705 0.00241723 1.0 0.31846190 0.31846190 0.00253809 1.0 0.33362675 0.33362675 0.00265895 1.0 0.34879161 0.34879161 0.00277981 1.0 0.36395646 0.36395646 0.00290067 1.0 0.37912131 0.37912131 0.00302153 1.0 0.39428616 0.39428616 0.00314239 1.0 0.40945102 0.40945102 0.00326325 1.0 0.42461587 0.42461587 0.00338412 1.0 0.42461587 0.42461587 0.00338412 1.0 0.43277243 0.43277243 0.02083361 1.0 0.44092900 0.44092900 0.03828311 1.0 0.44908557 0.44908557 0.05573261 1.0 0.45724213 0.45724213 0.07318211 1.0 0.46539870 0.46539870 0.09063160 1.0 0.47355527 0.47355527 0.10808110 1.0 0.48171183 0.48171183 0.12553060 1.0 0.48986840 0.48986840 0.14298010 1.0 0.49802497 0.49802497 0.16042960 1.0 0.50618153 0.50618153 0.17787909 1.0 0.51433810 0.51433810 0.19532859 1.0 0.52249466 0.52249466 0.21277809 1.0 0.53065123 0.53065123 0.23022759 1.0 0.53880780 0.53880780 0.24767708 1.0 0.54696436 0.54696436 0.26512658 1.0 0.55512093 0.55512093 0.28257608 1.0 0.56327750 0.56327750 0.30002558 1.0 0.57143406 0.57143406 0.31747508 1.0 0.57959063 0.57959063 0.33492457 1.0 0.58774719 0.58774719 0.35237407 1.0 0.59590376 0.59590376 0.36982357 1.0 0.60406033 0.60406033 0.38727307 1.0 0.60406033 0.60406033 0.38727307 1.0 0.59538863 0.59538863 0.39666698 1.0 0.58671694 0.58671694 0.40606089 1.0 0.57804525 0.57804525 0.41545480 1.0 0.56937355 0.56937355 0.42484871 1.0 0.56070186 0.56070186 0.43424262 1.0 0.55203016 0.55203016 0.44363653 1.0 0.54335847 0.54335847 0.45303044 1.0 0.53468678 0.53468678 0.46242436 1.0 0.52601508 0.52601508 0.47181827 1.0 0.51734339 0.51734339 0.48121218 1.0 0.50867169 0.50867169 0.49060609 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51742135 0.48257865 0.50000000 1.0 0.53484269 0.46515731 0.50000000 1.0 0.55226404 0.44773596 0.50000000 1.0 0.56968538 0.43031462 0.50000000 1.0 0.58710673 0.41289327 0.50000000 1.0 0.60452808 0.39547192 0.50000000 1.0 0.62194942 0.37805058 0.50000000 1.0 0.63937077 0.36062923 0.50000000 1.0 0.65679211 0.34320789 0.50000000 1.0 0.67421346 0.32578654 0.50000000 1.0 0.69163481 0.30836519 0.50000000 1.0 0.70905615 0.29094385 0.50000000 1.0 0.72647750 0.27352250 0.50000000 1.0 0.27352250 -0.27352250 0.50000000 1.0 0.25528767 -0.25528767 0.50000000 1.0 0.23705284 -0.23705284 0.50000000 1.0 0.21881800 -0.21881800 0.50000000 1.0 0.20058317 -0.20058317 0.50000000 1.0 0.18234833 -0.18234833 0.50000000 1.0 0.16411350 -0.16411350 0.50000000 1.0 0.14587867 -0.14587867 0.50000000 1.0 0.12764383 -0.12764383 0.50000000 1.0 0.10940900 -0.10940900 0.50000000 1.0 0.09117417 -0.09117417 0.50000000 1.0 0.07293933 -0.07293933 0.50000000 1.0 0.05470450 -0.05470450 0.50000000 1.0 0.03646967 -0.03646967 0.50000000 1.0 0.01823483 -0.01823483 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01751224 0.01751224 0.50853537 1.0 0.03502449 0.03502449 0.51707074 1.0 0.05253673 0.05253673 0.52560611 1.0 0.07004897 0.07004897 0.53414148 1.0 0.08756122 0.08756122 0.54267684 1.0 0.10507346 0.10507346 0.55121221 1.0 0.12258570 0.12258570 0.55974758 1.0 0.14009795 0.14009795 0.56828295 1.0 0.15761019 0.15761019 0.57681832 1.0 0.17512244 0.17512244 0.58535369 1.0 0.19263468 0.19263468 0.59388906 1.0 0.21014692 0.21014692 0.60242443 1.0 0.22765917 0.22765917 0.61095980 1.0 0.24517141 0.24517141 0.61949517 1.0 0.24517141 0.24517141 0.61949517 1.0 0.26024824 0.26024824 0.61881834 1.0 0.27532506 0.27532506 0.61814152 1.0 0.29040189 0.29040189 0.61746470 1.0 0.30547871 0.30547871 0.61678787 1.0 0.32055554 0.32055554 0.61611105 1.0 0.33563237 0.33563237 0.61543423 1.0 0.35070919 0.35070919 0.61475740 1.0 0.36578602 0.36578602 0.61408058 1.0 0.38086285 0.38086285 0.61340376 1.0 0.39593967 0.39593967 0.61272693 1.0 0.75482859 -0.24517141 0.38050483 1.0 0.74667202 -0.25332798 0.36305534 1.0 0.73851546 -0.26148454 0.34560584 1.0 0.73035889 -0.26964111 0.32815634 1.0 0.72220233 -0.27779767 0.31070684 1.0 0.71404576 -0.28595424 0.29325735 1.0 0.70588919 -0.29411081 0.27580785 1.0 0.69773263 -0.30226737 0.25835835 1.0 0.68957606 -0.31042394 0.24090885 1.0 0.68141949 -0.31858051 0.22345935 1.0 0.67326293 -0.32673707 0.20600986 1.0 0.66510636 -0.33489364 0.18856036 1.0 0.65694979 -0.34305021 0.17111086 1.0 0.64879323 -0.35120677 0.15366136 1.0 0.64063666 -0.35936334 0.13621187 1.0 0.63248010 -0.36751990 0.11876237 1.0 0.62432353 -0.37567647 0.10131287 1.0 0.61616696 -0.38383304 0.08386337 1.0 0.60801040 -0.39198960 0.06641387 1.0 0.59985383 -0.40014617 0.04896438 1.0 0.59169726 -0.40830274 0.03151488 1.0 0.58354070 -0.41645930 0.01406538 1.0 0.57538413 -0.42461587 -0.00338412 1.0 0.57538413 -0.42461587 -0.00338412 1.0 0.56030731 -0.43969269 -0.00270729 1.0 0.54523048 -0.45476952 -0.00203047 1.0 0.53015365 -0.46984635 -0.00135365 1.0 0.51507683 -0.48492317 -0.00067682 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.11904762 -0.00000000 0.00000000 1.0 0.14285714 0.00000000 -0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.21428571 -0.00000000 -0.00000000 1.0 0.23809524 -0.00000000 0.00000000 1.0 0.26190476 0.00000000 -0.00000000 1.0 0.28571429 0.00000000 -0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.40476190 0.00000000 0.00000000 1.0 0.42857143 -0.00000000 -0.00000000 1.0 0.45238095 -0.00000000 0.00000000 1.0 0.47619048 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48387097 -0.00000000 0.48387097 1.0 0.46774194 0.00000000 0.46774194 1.0 0.45161290 -0.00000000 0.45161290 1.0 0.43548387 0.00000000 0.43548387 1.0 0.41935484 0.00000000 0.41935484 1.0 0.40322581 0.00000000 0.40322581 1.0 0.38709677 -0.00000000 0.38709677 1.0 0.37096774 0.00000000 0.37096774 1.0 0.35483871 0.00000000 0.35483871 1.0 0.33870968 -0.00000000 0.33870968 1.0 0.32258065 -0.00000000 0.32258065 1.0 0.30645161 0.00000000 0.30645161 1.0 0.29032258 -0.00000000 0.29032258 1.0 0.27419355 -0.00000000 0.27419355 1.0 0.25806452 -0.00000000 0.25806452 1.0 0.24193548 0.00000000 0.24193548 1.0 0.22580645 0.00000000 0.22580645 1.0 0.20967742 0.00000000 0.20967742 1.0 0.19354839 0.00000000 0.19354839 1.0 0.17741935 -0.00000000 0.17741935 1.0 0.16129032 0.00000000 0.16129032 1.0 0.14516129 -0.00000000 0.14516129 1.0 0.12903226 0.00000000 0.12903226 1.0 0.11290323 -0.00000000 0.11290323 1.0 0.09677419 0.00000000 0.09677419 1.0 0.08064516 -0.00000000 0.08064516 1.0 0.06451613 0.00000000 0.06451613 1.0 0.04838710 -0.00000000 0.04838710 1.0 0.03225806 0.00000000 0.03225806 1.0 0.01612903 -0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.00000000 1.0