! Pwscf input file created with ciftopw.py ! Compound: YH3(CO2)3 &control calculation = 'bands' prefix = 'YH3xCO2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5828144587096933 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4311890002495201 celldm(5) = -0.4311890002495201 celldm(6) = -0.4311890002495201 nat = 13 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.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 303 0.00000000 0.00000000 0.00000000 1.0 0.00970444 -0.01807334 0.00970444 1.0 0.01940888 -0.03614667 0.01940888 1.0 0.02911332 -0.05422001 0.02911332 1.0 0.03881776 -0.07229335 0.03881776 1.0 0.04852220 -0.09036669 0.04852220 1.0 0.05822664 -0.10844002 0.05822664 1.0 0.06793109 -0.12651336 0.06793109 1.0 0.07763553 -0.14458670 0.07763553 1.0 0.08733997 -0.16266003 0.08733997 1.0 0.09704441 -0.18073337 0.09704441 1.0 0.10674885 -0.19880671 0.10674885 1.0 0.11645329 -0.21688004 0.11645329 1.0 0.12615773 -0.23495338 0.12615773 1.0 0.13586217 -0.25302672 0.13586217 1.0 0.14556661 -0.27110006 0.14556661 1.0 0.15527105 -0.28917339 0.15527105 1.0 0.16497549 -0.30724673 0.16497549 1.0 0.17467993 -0.32532007 0.17467993 1.0 0.18438437 -0.34339340 0.18438437 1.0 0.19408882 -0.36146674 0.19408882 1.0 0.20379326 -0.37954008 0.20379326 1.0 0.21349770 -0.39761341 0.21349770 1.0 0.22320214 -0.41568675 0.22320214 1.0 0.23290658 -0.43376009 0.23290658 1.0 0.24261102 -0.45183343 0.24261102 1.0 0.25231546 -0.46990676 0.25231546 1.0 0.26201990 -0.48798010 0.26201990 1.0 0.27172434 -0.50605344 0.27172434 1.0 0.28142878 -0.52412677 0.28142878 1.0 0.29113322 -0.54220011 0.29113322 1.0 0.30083766 -0.56027345 0.30083766 1.0 0.31054210 -0.57834678 0.31054210 1.0 0.32024655 -0.59642012 0.32024655 1.0 0.32995099 -0.61449346 0.32995099 1.0 0.33965543 -0.63256680 0.33965543 1.0 0.34935987 -0.65064013 0.34935987 1.0 0.34935987 -0.65064013 0.34935987 1.0 0.35343122 -0.64656878 0.35343122 1.0 0.35750258 -0.64249742 0.35750258 1.0 0.36157393 -0.63842607 0.36157393 1.0 0.36564529 -0.63435471 0.36564529 1.0 0.36971664 -0.63028336 0.36971664 1.0 0.37378800 -0.62621200 0.37378800 1.0 0.37785935 -0.62214065 0.37785935 1.0 0.38193071 -0.61806929 0.38193071 1.0 0.38600206 -0.61399794 0.38600206 1.0 0.39007342 -0.60992658 0.39007342 1.0 0.39414477 -0.60585523 0.39414477 1.0 0.39821613 -0.60178387 0.39821613 1.0 0.40228748 -0.59771252 0.40228748 1.0 0.40635884 -0.59364116 0.40635884 1.0 0.41043019 -0.58956981 0.41043019 1.0 0.41450155 -0.58549845 0.41450155 1.0 0.41857290 -0.58142710 0.41857290 1.0 0.42264426 -0.57735574 0.42264426 1.0 0.42671561 -0.57328439 0.42671561 1.0 0.43078697 -0.56921303 0.43078697 1.0 0.43485832 -0.56514168 0.43485832 1.0 0.43892968 -0.56107032 0.43892968 1.0 0.44300103 -0.55699897 0.44300103 1.0 0.44707239 -0.55292761 0.44707239 1.0 0.45114374 -0.54885626 0.45114374 1.0 0.45521510 -0.54478490 0.45521510 1.0 0.45928645 -0.54071355 0.45928645 1.0 0.46335781 -0.53664219 0.46335781 1.0 0.46742916 -0.53257084 0.46742916 1.0 0.47150052 -0.52849948 0.47150052 1.0 0.47557187 -0.52442813 0.47557187 1.0 0.47964323 -0.52035677 0.47964323 1.0 0.48371458 -0.51628542 0.48371458 1.0 0.48778594 -0.51221406 0.48778594 1.0 0.49185729 -0.50814271 0.49185729 1.0 0.49592865 -0.50407135 0.49592865 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49163110 -0.48059112 0.49163110 1.0 0.48326221 -0.46118224 0.48326221 1.0 0.47489331 -0.44177336 0.47489331 1.0 0.46652442 -0.42236447 0.46652442 1.0 0.45815552 -0.40295559 0.45815552 1.0 0.44978662 -0.38354671 0.44978662 1.0 0.44141773 -0.36413783 0.44141773 1.0 0.43304883 -0.34472895 0.43304883 1.0 0.42467993 -0.32532007 0.42467993 1.0 0.41631104 -0.30591118 0.41631104 1.0 0.40794214 -0.28650230 0.40794214 1.0 0.39957325 -0.26709342 0.39957325 1.0 0.39120435 -0.24768454 0.39120435 1.0 0.38283545 -0.22827566 0.38283545 1.0 0.37446656 -0.20886678 0.37446656 1.0 0.36609766 -0.18945790 0.36609766 1.0 0.35772876 -0.17004901 0.35772876 1.0 0.34935987 -0.15064013 0.34935987 1.0 0.34099097 -0.13123125 0.34099097 1.0 0.33262208 -0.11182237 0.33262208 1.0 0.32425318 -0.09241349 0.32425318 1.0 0.31588428 -0.07300461 0.31588428 1.0 0.30751539 -0.05359572 0.30751539 1.0 0.29914649 -0.03418684 0.29914649 1.0 0.29077759 -0.01477796 0.29077759 1.0 0.28240870 0.00463092 0.28240870 1.0 0.27403980 0.02403980 0.27403980 1.0 0.26567091 0.04344868 0.26567091 1.0 0.25730201 0.06285756 0.25730201 1.0 0.24893311 0.08226645 0.24893311 1.0 0.24056422 0.10167533 0.24056422 1.0 0.23219532 0.12108421 0.23219532 1.0 0.22382642 0.14049309 0.22382642 1.0 0.21545753 0.15990197 0.21545753 1.0 0.20708863 0.17931085 0.20708863 1.0 0.19871974 0.19871974 0.19871974 1.0 0.19871974 0.19871974 0.19871974 1.0 0.19457974 0.19457974 0.19457974 1.0 0.19043975 0.19043975 0.19043975 1.0 0.18629975 0.18629975 0.18629975 1.0 0.18215976 0.18215976 0.18215976 1.0 0.17801976 0.17801976 0.17801976 1.0 0.17387977 0.17387977 0.17387977 1.0 0.16973977 0.16973977 0.16973977 1.0 0.16559978 0.16559978 0.16559978 1.0 0.16145979 0.16145979 0.16145979 1.0 0.15731979 0.15731979 0.15731979 1.0 0.15317980 0.15317980 0.15317980 1.0 0.14903980 0.14903980 0.14903980 1.0 0.14489981 0.14489981 0.14489981 1.0 0.14075981 0.14075981 0.14075981 1.0 0.13661982 0.13661982 0.13661982 1.0 0.13247982 0.13247982 0.13247982 1.0 0.12833983 0.12833983 0.12833983 1.0 0.12419983 0.12419983 0.12419983 1.0 0.12005984 0.12005984 0.12005984 1.0 0.11591985 0.11591985 0.11591985 1.0 0.11177985 0.11177985 0.11177985 1.0 0.10763986 0.10763986 0.10763986 1.0 0.10349986 0.10349986 0.10349986 1.0 0.09935987 0.09935987 0.09935987 1.0 0.09521987 0.09521987 0.09521987 1.0 0.09107988 0.09107988 0.09107988 1.0 0.08693988 0.08693988 0.08693988 1.0 0.08279989 0.08279989 0.08279989 1.0 0.07865990 0.07865990 0.07865990 1.0 0.07451990 0.07451990 0.07451990 1.0 0.07037991 0.07037991 0.07037991 1.0 0.06623991 0.06623991 0.06623991 1.0 0.06209992 0.06209992 0.06209992 1.0 0.05795992 0.05795992 0.05795992 1.0 0.05381993 0.05381993 0.05381993 1.0 0.04967993 0.04967993 0.04967993 1.0 0.04553994 0.04553994 0.04553994 1.0 0.04139994 0.04139994 0.04139994 1.0 0.03725995 0.03725995 0.03725995 1.0 0.03311996 0.03311996 0.03311996 1.0 0.02897996 0.02897996 0.02897996 1.0 0.02483997 0.02483997 0.02483997 1.0 0.02069997 0.02069997 0.02069997 1.0 0.01655998 0.01655998 0.01655998 1.0 0.01241998 0.01241998 0.01241998 1.0 0.00827999 0.00827999 0.00827999 1.0 0.00413999 0.00413999 0.00413999 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 -0.01612903 0.00000000 1.0 0.03225806 -0.03225806 0.00000000 1.0 0.04838710 -0.04838710 0.00000000 1.0 0.06451613 -0.06451613 0.00000000 1.0 0.08064516 -0.08064516 0.00000000 1.0 0.09677419 -0.09677419 0.00000000 1.0 0.11290323 -0.11290323 0.00000000 1.0 0.12903226 -0.12903226 0.00000000 1.0 0.14516129 -0.14516129 0.00000000 1.0 0.16129032 -0.16129032 0.00000000 1.0 0.17741935 -0.17741935 0.00000000 1.0 0.19354839 -0.19354839 0.00000000 1.0 0.20967742 -0.20967742 0.00000000 1.0 0.22580645 -0.22580645 0.00000000 1.0 0.24193548 -0.24193548 0.00000000 1.0 0.25806452 -0.25806452 0.00000000 1.0 0.27419355 -0.27419355 0.00000000 1.0 0.29032258 -0.29032258 0.00000000 1.0 0.30645161 -0.30645161 0.00000000 1.0 0.32258065 -0.32258065 0.00000000 1.0 0.33870968 -0.33870968 0.00000000 1.0 0.35483871 -0.35483871 0.00000000 1.0 0.37096774 -0.37096774 0.00000000 1.0 0.38709677 -0.38709677 0.00000000 1.0 0.40322581 -0.40322581 0.00000000 1.0 0.41935484 -0.41935484 0.00000000 1.0 0.43548387 -0.43548387 0.00000000 1.0 0.45161290 -0.45161290 0.00000000 1.0 0.46774194 -0.46774194 0.00000000 1.0 0.48387097 -0.48387097 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50836890 -0.49163110 -0.01940888 1.0 0.51673779 -0.48326221 -0.03881776 1.0 0.52510669 -0.47489331 -0.05822664 1.0 0.53347558 -0.46652442 -0.07763553 1.0 0.54184448 -0.45815552 -0.09704441 1.0 0.55021338 -0.44978662 -0.11645329 1.0 0.55858227 -0.44141773 -0.13586217 1.0 0.56695117 -0.43304883 -0.15527105 1.0 0.57532007 -0.42467993 -0.17467993 1.0 0.58368896 -0.41631104 -0.19408882 1.0 0.59205786 -0.40794214 -0.21349770 1.0 0.60042675 -0.39957325 -0.23290658 1.0 0.60879565 -0.39120435 -0.25231546 1.0 0.61716455 -0.38283545 -0.27172434 1.0 0.62553344 -0.37446656 -0.29113322 1.0 0.63390234 -0.36609766 -0.31054210 1.0 0.64227124 -0.35772876 -0.32995099 1.0 0.65064013 -0.34935987 -0.34935987 1.0 0.65064013 -0.34935987 -0.34935987 1.0 0.65471149 -0.34528851 -0.34528851 1.0 0.65878284 -0.34121716 -0.34121716 1.0 0.66285420 -0.33714580 -0.33714580 1.0 0.66692555 -0.33307445 -0.33307445 1.0 0.67099691 -0.32900309 -0.32900309 1.0 0.67506826 -0.32493174 -0.32493174 1.0 0.67913962 -0.32086038 -0.32086038 1.0 0.68321097 -0.31678903 -0.31678903 1.0 0.68728233 -0.31271767 -0.31271767 1.0 0.69135368 -0.30864632 -0.30864632 1.0 0.69542504 -0.30457496 -0.30457496 1.0 0.69949639 -0.30050361 -0.30050361 1.0 0.70356775 -0.29643225 -0.29643225 1.0 0.70763910 -0.29236090 -0.29236090 1.0 0.71171046 -0.28828954 -0.28828954 1.0 0.71578181 -0.28421819 -0.28421819 1.0 0.71985317 -0.28014683 -0.28014683 1.0 0.72392452 -0.27607548 -0.27607548 1.0 0.72799588 -0.27200412 -0.27200412 1.0 0.73206723 -0.26793277 -0.26793277 1.0 0.73613859 -0.26386141 -0.26386141 1.0 0.74020994 -0.25979006 -0.25979006 1.0 0.74428130 -0.25571870 -0.25571870 1.0 0.74835265 -0.25164735 -0.25164735 1.0 0.75242401 -0.24757599 -0.24757599 1.0 0.75649536 -0.24350464 -0.24350464 1.0 0.76056672 -0.23943328 -0.23943328 1.0 0.76463807 -0.23536193 -0.23536193 1.0 0.76870942 -0.23129058 -0.23129058 1.0 0.77278078 -0.22721922 -0.22721922 1.0 0.77685213 -0.22314787 -0.22314787 1.0 0.78092349 -0.21907651 -0.21907651 1.0 0.78499484 -0.21500516 -0.21500516 1.0 0.78906620 -0.21093380 -0.21093380 1.0 0.79313755 -0.20686245 -0.20686245 1.0 0.79720891 -0.20279109 -0.20279109 1.0 0.80128026 -0.19871974 -0.19871974 1.0 0.80128026 -0.19871974 -0.19871974 1.0 0.78621625 -0.18878375 -0.18878375 1.0 0.77115224 -0.17884776 -0.17884776 1.0 0.75608822 -0.16891178 -0.16891178 1.0 0.74102421 -0.15897579 -0.15897579 1.0 0.72596020 -0.14903980 -0.14903980 1.0 0.71089619 -0.13910381 -0.13910381 1.0 0.69583217 -0.12916783 -0.12916783 1.0 0.68076816 -0.11923184 -0.11923184 1.0 0.66570415 -0.10929585 -0.10929585 1.0 0.65064013 -0.09935987 -0.09935987 1.0 0.63557612 -0.08942388 -0.08942388 1.0 0.62051211 -0.07948789 -0.07948789 1.0 0.60544809 -0.06955191 -0.06955191 1.0 0.59038408 -0.05961592 -0.05961592 1.0 0.57532007 -0.04967993 -0.04967993 1.0 0.56025605 -0.03974395 -0.03974395 1.0 0.54519204 -0.02980796 -0.02980796 1.0 0.53012803 -0.01987197 -0.01987197 1.0 0.51506401 -0.00993599 -0.00993599 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.01612903 0.01612903 1.0 0.50000000 -0.03225806 0.03225806 1.0 0.50000000 -0.04838710 0.04838710 1.0 0.50000000 -0.06451613 0.06451613 1.0 0.50000000 -0.08064516 0.08064516 1.0 0.50000000 -0.09677419 0.09677419 1.0 0.50000000 -0.11290323 0.11290323 1.0 0.50000000 -0.12903226 0.12903226 1.0 0.50000000 -0.14516129 0.14516129 1.0 0.50000000 -0.16129032 0.16129032 1.0 0.50000000 -0.17741935 0.17741935 1.0 0.50000000 -0.19354839 0.19354839 1.0 0.50000000 -0.20967742 0.20967742 1.0 0.50000000 -0.22580645 0.22580645 1.0 0.50000000 -0.24193548 0.24193548 1.0 0.50000000 -0.25806452 0.25806452 1.0 0.50000000 -0.27419355 0.27419355 1.0 0.50000000 -0.29032258 0.29032258 1.0 0.50000000 -0.30645161 0.30645161 1.0 0.50000000 -0.32258065 0.32258065 1.0 0.50000000 -0.33870968 0.33870968 1.0 0.50000000 -0.35483871 0.35483871 1.0 0.50000000 -0.37096774 0.37096774 1.0 0.50000000 -0.38709677 0.38709677 1.0 0.50000000 -0.40322581 0.40322581 1.0 0.50000000 -0.41935484 0.41935484 1.0 0.50000000 -0.43548387 0.43548387 1.0 0.50000000 -0.45161290 0.45161290 1.0 0.50000000 -0.46774194 0.46774194 1.0 0.50000000 -0.48387097 0.48387097 1.0 0.50000000 -0.50000000 0.50000000 1.0